REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rv0_1_L DATA FIRST_RESID 5 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRGGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTVSSWSYIV ETSNSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETRG VTAAcPYAGA SSFYRNLLWL DATA SEQUENCE VKKGNSYPKL SKSYVNNKGK EVLVLWGVHH PPTSTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYDRRFT PEIAARPKVR GQAGRMNYYW TLLEPGDTIT FEATGNLVAP DATA SEQUENCE RYAFALNRGS GSGIITSDAP VHDcDTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI PAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.298 176.300 -0.003 0.000 2.045 5 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 6 T N 0.864 115.415 114.554 -0.004 0.000 2.900 6 T HA 0.690 5.040 4.350 0.001 0.000 0.303 6 T C -1.413 173.284 174.700 -0.005 0.000 1.142 6 T CA -0.589 61.508 62.100 -0.005 0.000 1.007 6 T CB 1.818 70.682 68.868 -0.007 0.000 1.156 6 T HN 0.244 nan 8.240 nan 0.000 0.490 7 L N 2.436 123.656 121.223 -0.004 0.000 2.518 7 L HA 0.634 4.975 4.340 0.001 0.000 0.262 7 L C -1.039 175.829 176.870 -0.004 0.000 0.982 7 L CA -0.472 54.365 54.840 -0.003 0.000 0.873 7 L CB 0.180 42.238 42.059 -0.000 0.000 1.198 7 L HN 0.850 nan 8.230 nan 0.000 0.427 8 C N 4.120 123.415 119.300 -0.008 0.000 2.335 8 C HA 0.647 5.108 4.460 0.001 0.000 0.363 8 C C 0.354 175.341 174.990 -0.006 0.000 1.198 8 C CA -0.875 58.137 59.018 -0.010 0.000 2.279 8 C CB 1.195 28.922 27.740 -0.022 0.000 2.334 8 C HN 0.693 nan 8.230 nan 0.000 0.559 9 I N 1.522 122.092 120.570 -0.001 0.000 2.418 9 I HA 0.596 4.766 4.170 0.001 0.000 0.287 9 I C 0.505 176.627 176.117 0.009 0.000 1.008 9 I CA 0.437 61.745 61.300 0.013 0.000 1.104 9 I CB 1.358 39.376 38.000 0.030 0.000 1.264 9 I HN 0.902 nan 8.210 nan 0.000 0.438 10 G N 5.007 113.804 108.800 -0.005 0.000 3.022 10 G HA2 0.706 4.667 3.960 0.001 0.000 0.284 10 G HA3 0.706 4.667 3.960 0.001 0.000 0.284 10 G C -1.864 173.051 174.900 0.026 0.000 1.375 10 G CA -0.434 44.619 45.100 -0.078 0.000 0.902 10 G HN 0.502 nan 8.290 nan 0.000 0.538 11 Y N -2.254 118.063 120.300 0.029 0.000 2.576 11 Y HA 0.739 5.289 4.550 0.001 0.000 0.346 11 Y C -0.021 175.923 175.900 0.072 0.000 1.018 11 Y CA -1.595 56.538 58.100 0.056 0.000 1.050 11 Y CB 0.662 39.154 38.460 0.054 0.000 1.280 11 Y HN 0.817 nan 8.280 nan 0.000 0.474 12 H N 1.160 120.364 119.070 0.224 0.000 2.929 12 H HA 0.514 5.071 4.556 0.001 0.000 0.358 12 H C -0.832 174.611 175.328 0.192 0.000 1.111 12 H CA 0.971 57.112 56.048 0.155 0.000 1.409 12 H CB 0.459 30.308 29.762 0.144 0.000 1.373 12 H HN 1.032 nan 8.280 nan 0.000 0.610 13 A N 3.912 126.419 122.820 -0.521 0.000 2.604 13 A HA 0.501 4.822 4.320 0.001 0.000 0.295 13 A C -1.228 176.132 177.584 -0.374 0.000 1.067 13 A CA -0.391 51.520 52.037 -0.211 0.000 0.683 13 A CB 1.480 20.419 19.000 -0.100 0.000 1.281 13 A HN 1.015 nan 8.150 nan 0.000 0.407 14 N N -0.729 117.920 118.700 -0.086 0.000 3.449 14 N HA 0.311 5.052 4.740 0.001 0.000 0.312 14 N C -0.427 175.076 175.510 -0.012 0.000 1.582 14 N CA -0.188 52.842 53.050 -0.033 0.000 0.850 14 N CB 0.117 38.670 38.487 0.111 0.000 1.822 14 N HN 0.435 nan 8.380 nan 0.000 0.577 15 N N -1.470 117.226 118.700 -0.007 0.000 2.314 15 N HA 0.124 4.865 4.740 0.001 0.000 0.200 15 N C -0.405 175.095 175.510 -0.017 0.000 1.135 15 N CA -0.367 52.676 53.050 -0.012 0.000 0.835 15 N CB 0.101 38.582 38.487 -0.010 0.000 0.989 15 N HN 0.501 nan 8.380 nan 0.000 0.478 16 S N -0.144 115.540 115.700 -0.026 0.000 2.568 16 S HA 0.122 4.593 4.470 0.001 0.000 0.282 16 S C 1.043 175.628 174.600 -0.025 0.000 1.338 16 S CA 0.203 58.377 58.200 -0.044 0.000 1.045 16 S CB 0.377 63.525 63.200 -0.088 0.000 0.873 16 S HN 0.518 nan 8.310 nan 0.000 0.516 17 T N 0.230 114.769 114.554 -0.024 0.000 3.040 17 T HA 0.247 4.598 4.350 0.001 0.000 0.266 17 T C -0.237 174.455 174.700 -0.015 0.000 1.005 17 T CA -0.523 61.568 62.100 -0.015 0.000 0.906 17 T CB -0.191 68.669 68.868 -0.013 0.000 1.082 17 T HN 0.513 nan 8.240 nan 0.000 0.531 18 D N 3.983 124.370 120.400 -0.021 0.000 2.525 18 D HA 0.271 4.911 4.640 0.001 0.000 0.235 18 D C 0.533 176.828 176.300 -0.009 0.000 1.137 18 D CA 0.919 54.909 54.000 -0.016 0.000 0.868 18 D CB 1.046 41.833 40.800 -0.022 0.000 1.180 18 D HN 0.587 nan 8.370 nan 0.000 0.465 19 T N -1.740 112.809 114.554 -0.007 0.000 2.900 19 T HA 0.671 5.022 4.350 0.001 0.000 0.295 19 T C -0.188 174.507 174.700 -0.007 0.000 1.044 19 T CA -0.893 61.203 62.100 -0.006 0.000 0.995 19 T CB 1.422 70.286 68.868 -0.007 0.000 1.072 19 T HN 0.220 nan 8.240 nan 0.000 0.473 20 V N -0.999 118.911 119.914 -0.006 0.000 3.158 20 V HA 0.861 4.982 4.120 0.001 0.000 0.311 20 V C -1.471 174.615 176.094 -0.013 0.000 1.181 20 V CA -1.047 61.247 62.300 -0.010 0.000 1.054 20 V CB 2.113 33.932 31.823 -0.006 0.000 1.085 20 V HN 0.967 nan 8.190 nan 0.000 0.446 21 D N 0.705 121.094 120.400 -0.018 0.000 2.419 21 D HA 0.789 5.430 4.640 0.001 0.000 0.234 21 D C -0.300 175.989 176.300 -0.020 0.000 1.014 21 D CA 0.112 54.101 54.000 -0.019 0.000 0.919 21 D CB 2.219 43.005 40.800 -0.024 0.000 1.366 21 D HN 1.131 nan 8.370 nan 0.000 0.490 22 T N -3.745 110.798 114.554 -0.018 0.000 2.812 22 T HA 0.345 4.695 4.350 0.001 0.000 0.294 22 T C 1.084 175.773 174.700 -0.018 0.000 1.159 22 T CA -0.671 61.419 62.100 -0.018 0.000 1.008 22 T CB 0.605 69.464 68.868 -0.016 0.000 1.289 22 T HN -0.030 nan 8.240 nan 0.000 0.514 23 V N 0.959 120.862 119.914 -0.017 0.000 2.295 23 V HA -0.092 4.028 4.120 0.001 0.000 0.246 23 V C 2.571 178.656 176.094 -0.014 0.000 1.049 23 V CA 1.772 64.062 62.300 -0.016 0.000 1.024 23 V CB -1.172 30.642 31.823 -0.015 0.000 0.648 23 V HN 0.743 nan 8.190 nan 0.000 0.447 24 L N -0.981 120.234 121.223 -0.013 0.000 2.179 24 L HA 0.126 4.467 4.340 0.001 0.000 0.208 24 L C 1.172 178.036 176.870 -0.011 0.000 1.096 24 L CA 0.891 55.724 54.840 -0.012 0.000 0.779 24 L CB 0.020 42.073 42.059 -0.011 0.000 0.922 24 L HN 0.430 nan 8.230 nan 0.000 0.443 25 E N 0.014 120.207 120.200 -0.012 0.000 2.340 25 E HA 0.380 4.730 4.350 0.001 0.000 0.273 25 E C -1.185 175.408 176.600 -0.012 0.000 0.891 25 E CA -0.659 55.735 56.400 -0.011 0.000 0.757 25 E CB 2.095 31.790 29.700 -0.009 0.000 1.231 25 E HN -0.055 nan 8.360 nan 0.000 0.439 26 K N 1.630 122.023 120.400 -0.011 0.000 2.238 26 K HA 0.315 4.635 4.320 0.001 0.000 0.239 26 K C -0.487 176.107 176.600 -0.010 0.000 0.987 26 K CA -0.972 55.308 56.287 -0.012 0.000 0.857 26 K CB 0.983 33.475 32.500 -0.013 0.000 1.154 26 K HN 0.640 nan 8.250 nan 0.000 0.439 27 N N 0.415 119.109 118.700 -0.011 0.000 2.688 27 N HA -0.166 4.575 4.740 0.001 0.000 0.258 27 N C -1.581 173.926 175.510 -0.006 0.000 1.016 27 N CA 0.206 53.251 53.050 -0.009 0.000 0.747 27 N CB -0.799 37.683 38.487 -0.008 0.000 0.895 27 N HN 0.271 nan 8.380 nan 0.000 0.543 28 V N 1.643 121.554 119.914 -0.005 0.000 2.364 28 V HA 0.278 4.398 4.120 0.001 0.000 0.272 28 V C 0.902 176.997 176.094 0.002 0.000 1.036 28 V CA -0.503 61.796 62.300 -0.002 0.000 0.880 28 V CB 1.353 33.173 31.823 -0.004 0.000 0.991 28 V HN 0.378 nan 8.190 nan 0.000 0.460 29 T N 5.047 119.604 114.554 0.005 0.000 2.930 29 T HA 0.429 4.780 4.350 0.001 0.000 0.306 29 T C -0.008 174.701 174.700 0.016 0.000 1.045 29 T CA 0.028 62.132 62.100 0.007 0.000 1.134 29 T CB 1.142 70.016 68.868 0.009 0.000 0.961 29 T HN 0.406 nan 8.240 nan 0.000 0.545 30 V N 2.158 122.082 119.914 0.016 0.000 3.130 30 V HA 0.378 4.499 4.120 0.001 0.000 0.310 30 V C 1.460 177.572 176.094 0.029 0.000 1.158 30 V CA -0.632 61.687 62.300 0.033 0.000 1.029 30 V CB 2.248 34.090 31.823 0.031 0.000 1.057 30 V HN 1.067 nan 8.190 nan 0.000 0.436 31 T N -1.267 113.338 114.554 0.085 0.000 2.942 31 T HA 0.085 4.436 4.350 0.001 0.000 0.265 31 T C 0.349 174.856 174.700 -0.321 0.000 1.062 31 T CA 1.067 63.195 62.100 0.046 0.000 1.139 31 T CB -0.126 68.972 68.868 0.383 0.000 0.883 31 T HN 0.727 nan 8.240 nan 0.000 0.468 32 H N 0.175 119.255 119.070 0.017 0.000 3.038 32 H HA 0.690 5.247 4.556 0.001 0.000 0.362 32 H C -0.778 174.549 175.328 -0.001 0.000 1.167 32 H CA -0.552 55.495 56.048 -0.002 0.000 1.197 32 H CB 2.101 31.846 29.762 -0.029 0.000 1.840 32 H HN 0.419 nan 8.280 nan 0.000 0.540 33 S N 0.350 116.108 115.700 0.096 0.000 2.636 33 S HA 0.727 5.197 4.470 0.001 0.000 0.268 33 S C -1.239 173.389 174.600 0.046 0.000 1.159 33 S CA -0.647 57.588 58.200 0.058 0.000 0.815 33 S CB 1.171 64.389 63.200 0.031 0.000 1.130 33 S HN 0.898 nan 8.310 nan 0.000 0.471 34 V N -1.001 118.935 119.914 0.037 0.000 2.760 34 V HA 0.653 4.773 4.120 0.001 0.000 0.309 34 V C -0.595 175.520 176.094 0.034 0.000 1.077 34 V CA -0.843 61.478 62.300 0.036 0.000 0.910 34 V CB 1.295 33.141 31.823 0.038 0.000 1.008 34 V HN 1.074 nan 8.190 nan 0.000 0.424 35 N N 3.000 121.720 118.700 0.033 0.000 2.422 35 N HA 0.449 5.190 4.740 0.001 0.000 0.264 35 N C 0.462 176.007 175.510 0.060 0.000 1.063 35 N CA -0.684 52.387 53.050 0.036 0.000 0.959 35 N CB 1.169 39.672 38.487 0.028 0.000 1.087 35 N HN 0.840 nan 8.380 nan 0.000 0.483 36 L N 2.865 124.138 121.223 0.084 0.000 2.585 36 L HA 0.192 4.532 4.340 0.001 0.000 0.226 36 L C 0.088 177.084 176.870 0.210 0.000 1.113 36 L CA -0.053 54.882 54.840 0.159 0.000 0.876 36 L CB 0.077 42.278 42.059 0.237 0.000 1.072 36 L HN 0.534 nan 8.230 nan 0.000 0.468 37 L N 1.184 122.484 121.223 0.129 0.000 2.264 37 L HA 0.353 4.693 4.340 0.001 0.000 0.289 37 L C -0.099 176.828 176.870 0.095 0.000 1.044 37 L CA -0.232 54.682 54.840 0.123 0.000 0.807 37 L CB 0.999 43.084 42.059 0.043 0.000 1.192 37 L HN -0.084 nan 8.230 nan 0.000 0.425 38 E N 2.411 122.678 120.200 0.112 0.000 2.200 38 E HA 0.322 4.672 4.350 0.001 0.000 0.283 38 E C -0.627 176.034 176.600 0.101 0.000 1.015 38 E CA -0.182 56.273 56.400 0.091 0.000 0.819 38 E CB 1.028 30.781 29.700 0.090 0.000 1.081 38 E HN 0.650 nan 8.360 nan 0.000 0.397 39 D N 1.346 121.795 120.400 0.082 0.000 2.563 39 D HA 0.188 4.829 4.640 0.001 0.000 0.237 39 D C -0.628 175.719 176.300 0.078 0.000 1.282 39 D CA -0.393 53.663 54.000 0.093 0.000 0.816 39 D CB 0.287 41.124 40.800 0.062 0.000 1.066 39 D HN 0.106 nan 8.370 nan 0.000 0.501 40 S N -0.247 115.491 115.700 0.064 0.000 2.532 40 S HA 0.701 5.171 4.470 0.001 0.000 0.301 40 S C -0.925 173.717 174.600 0.070 0.000 1.083 40 S CA -0.770 57.429 58.200 -0.002 0.000 1.025 40 S CB 1.114 64.298 63.200 -0.026 0.000 1.056 40 S HN 0.596 nan 8.310 nan 0.000 0.494 41 H N -0.730 118.358 119.070 0.028 0.000 2.990 41 H HA 0.561 5.118 4.556 0.001 0.000 0.336 41 H C -0.619 174.714 175.328 0.008 0.000 1.306 41 H CA -1.180 54.883 56.048 0.026 0.000 1.118 41 H CB 0.484 30.275 29.762 0.047 0.000 1.856 41 H HN 0.613 nan 8.280 nan 0.000 0.538 45 K N 0.309 120.751 120.400 0.070 0.000 2.469 45 K HA 0.586 4.907 4.320 0.001 0.000 0.254 45 K C -0.788 175.851 176.600 0.065 0.000 0.939 45 K CA -0.873 55.439 56.287 0.043 0.000 0.812 45 K CB 2.668 35.160 32.500 -0.013 0.000 1.301 45 K HN 0.006 nan 8.250 nan 0.000 0.433 46 L N 2.585 123.861 121.223 0.089 0.000 2.261 46 L HA 0.342 4.682 4.340 0.001 0.000 0.289 46 L C -0.382 176.585 176.870 0.162 0.000 1.059 46 L CA -0.671 54.249 54.840 0.134 0.000 0.816 46 L CB 0.489 42.632 42.059 0.140 0.000 1.191 46 L HN 0.618 nan 8.230 nan 0.000 0.431 47 c N 2.331 121.039 118.600 0.180 0.000 2.564 47 c HA 0.565 5.136 4.570 0.001 0.000 0.381 47 c C 1.066 175.267 174.090 0.185 0.000 1.297 47 c CA -0.855 55.567 56.329 0.155 0.000 1.846 47 c CB 1.903 44.485 42.510 0.120 0.000 2.198 47 c HN 0.805 nan 8.230 nan 0.000 0.507 48 R N 0.304 120.873 120.500 0.116 0.000 2.650 48 R HA 0.375 4.715 4.340 0.001 0.000 0.232 48 R C 1.374 177.743 176.300 0.115 0.000 1.247 48 R CA 0.394 56.553 56.100 0.099 0.000 1.061 48 R CB -0.578 29.748 30.300 0.043 0.000 1.279 48 R HN 1.026 nan 8.270 nan 0.000 0.549 49 G N 0.119 108.937 108.800 0.029 0.000 2.372 49 G HA2 -0.257 3.703 3.960 0.001 0.000 0.330 49 G HA3 -0.257 3.703 3.960 0.001 0.000 0.330 49 G C 0.912 175.814 174.900 0.003 0.000 0.768 49 G CA 1.360 46.466 45.100 0.011 0.000 0.794 49 G HN 0.948 nan 8.290 nan 0.000 0.495 50 G N -1.743 107.063 108.800 0.010 0.000 2.168 50 G HA2 -0.304 3.656 3.960 0.001 0.000 0.263 50 G HA3 -0.304 3.656 3.960 0.001 0.000 0.263 50 G C 0.303 175.199 174.900 -0.008 0.000 0.977 50 G CA 0.500 45.601 45.100 0.001 0.000 0.659 50 G HN 1.037 nan 8.290 nan 0.000 0.533 51 I N 0.975 121.541 120.570 -0.007 0.000 2.378 51 I HA 0.639 4.809 4.170 0.001 0.000 0.291 51 I C 0.780 176.881 176.117 -0.028 0.000 0.992 51 I CA -0.724 60.559 61.300 -0.027 0.000 1.154 51 I CB 1.844 39.814 38.000 -0.051 0.000 1.315 51 I HN 0.221 nan 8.210 nan 0.000 0.448 52 A N 8.706 131.497 122.820 -0.050 0.000 2.386 52 A HA 0.549 4.870 4.320 0.001 0.000 0.248 52 A C -2.329 175.150 177.584 -0.175 0.000 1.082 52 A CA -1.099 50.885 52.037 -0.088 0.000 0.789 52 A CB -0.277 18.679 19.000 -0.074 0.000 1.025 52 A HN 0.464 nan 8.150 nan 0.000 0.490 53 P HA 0.227 nan 4.420 nan 0.000 0.276 53 P C -0.771 176.301 177.300 -0.380 0.000 1.244 53 P CA -0.415 62.280 63.100 -0.675 0.000 0.801 53 P CB 0.765 31.692 31.700 -1.289 0.000 1.006 54 L N 2.155 123.141 121.223 -0.394 0.000 2.268 54 L HA 0.275 4.616 4.340 0.001 0.000 0.289 54 L C 0.069 176.661 176.870 -0.462 0.000 1.064 54 L CA -0.299 54.278 54.840 -0.438 0.000 0.824 54 L CB -0.215 41.386 42.059 -0.764 0.000 1.202 54 L HN 0.229 nan 8.230 nan 0.000 0.433 55 Q N 4.212 123.810 119.800 -0.337 0.000 2.389 55 Q HA 0.243 4.583 4.340 0.001 0.000 0.244 55 Q C 0.174 176.002 176.000 -0.288 0.000 1.056 55 Q CA 0.379 56.022 55.803 -0.267 0.000 0.908 55 Q CB 0.588 29.222 28.738 -0.173 0.000 1.273 55 Q HN 0.858 nan 8.270 nan 0.000 0.471 56 L N 3.085 124.114 121.223 -0.322 0.000 2.376 56 L HA 0.067 4.408 4.340 0.001 0.000 0.219 56 L C 1.482 178.249 176.870 -0.171 0.000 1.133 56 L CA 0.573 55.232 54.840 -0.302 0.000 0.816 56 L CB -0.961 40.910 42.059 -0.313 0.000 0.933 56 L HN 1.005 nan 8.230 nan 0.000 0.449 57 G N 1.961 110.680 108.800 -0.136 0.000 2.660 57 G HA2 -0.438 3.523 3.960 0.001 0.000 0.321 57 G HA3 -0.438 3.523 3.960 0.001 0.000 0.321 57 G C 0.988 175.850 174.900 -0.063 0.000 1.246 57 G CA 0.727 45.776 45.100 -0.085 0.000 1.000 57 G HN 0.419 nan 8.290 nan 0.000 0.550 58 K N 0.951 121.325 120.400 -0.044 0.000 2.487 58 K HA 0.217 4.538 4.320 0.001 0.000 0.192 58 K C 0.532 177.118 176.600 -0.025 0.000 1.027 58 K CA 0.906 57.176 56.287 -0.028 0.000 1.054 58 K CB -0.536 31.956 32.500 -0.014 0.000 0.824 58 K HN 0.485 nan 8.250 nan 0.000 0.510 59 c N 2.430 121.008 118.600 -0.037 0.000 2.397 59 c HA 0.417 4.988 4.570 0.001 0.000 0.343 59 c C 0.223 174.290 174.090 -0.038 0.000 1.188 59 c CA -0.936 55.380 56.329 -0.022 0.000 1.992 59 c CB 1.099 43.606 42.510 -0.005 0.000 2.358 59 c HN 0.687 nan 8.230 nan 0.000 0.518 60 N N 0.322 119.016 118.700 -0.010 0.000 2.671 60 N HA 0.471 5.212 4.740 0.001 0.000 0.303 60 N C 0.458 176.000 175.510 0.053 0.000 1.277 60 N CA -0.844 52.203 53.050 -0.006 0.000 0.933 60 N CB 0.244 38.734 38.487 0.005 0.000 1.190 60 N HN 0.527 nan 8.380 nan 0.000 0.600 61 I N -0.486 120.132 120.570 0.080 0.000 2.208 61 I HA -0.281 3.889 4.170 0.001 0.000 0.245 61 I C 2.286 178.499 176.117 0.160 0.000 1.097 61 I CA 1.788 63.192 61.300 0.173 0.000 1.363 61 I CB -0.558 37.471 38.000 0.047 0.000 1.051 61 I HN 0.756 nan 8.210 nan 0.000 0.413 62 A N 0.810 123.689 122.820 0.099 0.000 1.883 62 A HA -0.174 4.147 4.320 0.001 0.000 0.217 62 A C 2.448 180.042 177.584 0.018 0.000 1.186 62 A CA 2.037 54.063 52.037 -0.019 0.000 0.624 62 A CB -1.512 17.274 19.000 -0.356 0.000 0.822 62 A HN 0.464 nan 8.150 nan 0.000 0.444 63 G N -1.859 106.962 108.800 0.036 0.000 2.432 63 G HA2 -0.249 3.712 3.960 0.001 0.000 0.219 63 G HA3 -0.249 3.712 3.960 0.001 0.000 0.219 63 G C 1.331 176.320 174.900 0.149 0.000 1.135 63 G CA 1.137 46.284 45.100 0.078 0.000 0.767 63 G HN 0.682 nan 8.290 nan 0.000 0.550 64 W N 1.395 122.661 121.300 -0.057 0.000 2.380 64 W HA 0.065 4.725 4.660 0.001 0.000 0.317 64 W C 2.242 178.737 176.519 -0.041 0.000 1.196 64 W CA 1.125 58.432 57.345 -0.063 0.000 1.307 64 W CB -0.723 28.659 29.460 -0.130 0.000 1.157 64 W HN 0.126 nan 8.180 nan 0.000 0.483 65 L N 0.311 121.360 121.223 -0.290 0.000 2.141 65 L HA -0.178 4.163 4.340 0.001 0.000 0.209 65 L C 2.460 179.252 176.870 -0.131 0.000 1.094 65 L CA 0.965 55.511 54.840 -0.490 0.000 0.763 65 L CB -0.893 40.858 42.059 -0.513 0.000 0.908 65 L HN 0.045 nan 8.230 nan 0.000 0.437 66 L N -0.371 120.786 121.223 -0.110 0.000 2.209 66 L HA 0.100 4.441 4.340 0.001 0.000 0.207 66 L C 1.268 178.123 176.870 -0.024 0.000 1.094 66 L CA 0.700 55.427 54.840 -0.188 0.000 0.790 66 L CB -0.513 41.217 42.059 -0.548 0.000 0.932 66 L HN 0.483 nan 8.230 nan 0.000 0.447 67 G N 1.374 110.209 108.800 0.058 0.000 2.255 67 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 67 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 67 G C 0.025 175.007 174.900 0.136 0.000 1.083 67 G CA -0.114 45.041 45.100 0.091 0.000 0.826 67 G HN 0.361 nan 8.290 nan 0.000 0.493 68 N N 0.396 119.205 118.700 0.182 0.000 2.294 68 N HA 0.067 4.808 4.740 0.001 0.000 0.248 68 N C -0.463 175.068 175.510 0.035 0.000 1.242 68 N CA -0.336 52.786 53.050 0.121 0.000 0.848 68 N CB 0.948 39.504 38.487 0.115 0.000 1.084 68 N HN 0.099 nan 8.380 nan 0.000 0.457 69 P HA -0.084 nan 4.420 nan 0.000 0.219 69 P C 0.398 177.761 177.300 0.105 0.000 1.146 69 P CA 1.115 64.218 63.100 0.005 0.000 0.808 69 P CB 0.262 31.997 31.700 0.058 0.000 0.779 70 E N -1.709 118.547 120.200 0.094 0.000 2.502 70 E HA 0.020 4.370 4.350 0.001 0.000 0.194 70 E C 0.418 177.065 176.600 0.077 0.000 1.062 70 E CA 0.386 56.846 56.400 0.100 0.000 0.867 70 E CB -0.443 29.297 29.700 0.066 0.000 0.888 70 E HN 0.294 nan 8.360 nan 0.000 0.510 71 c N 0.740 119.383 118.600 0.073 0.000 2.863 71 c HA 0.213 4.784 4.570 0.001 0.000 0.284 71 c C 1.376 175.509 174.090 0.071 0.000 1.426 71 c CA -0.899 55.471 56.329 0.070 0.000 1.782 71 c CB -0.506 42.062 42.510 0.096 0.000 2.554 71 c HN 0.180 nan 8.230 nan 0.000 0.566 72 D N 1.522 121.958 120.400 0.060 0.000 2.228 72 D HA -0.118 4.523 4.640 0.001 0.000 0.203 72 D C 1.917 178.248 176.300 0.052 0.000 0.988 72 D CA 1.018 55.044 54.000 0.042 0.000 0.864 72 D CB -0.099 40.722 40.800 0.035 0.000 0.928 72 D HN 0.481 nan 8.370 nan 0.000 0.469 73 L N -0.045 121.208 121.223 0.050 0.000 2.191 73 L HA -0.124 4.217 4.340 0.001 0.000 0.212 73 L C 1.981 178.870 176.870 0.033 0.000 1.103 73 L CA 0.642 55.502 54.840 0.033 0.000 0.769 73 L CB -0.063 42.004 42.059 0.013 0.000 0.908 73 L HN 0.117 nan 8.230 nan 0.000 0.438 74 L N -1.457 119.797 121.223 0.052 0.000 2.446 74 L HA -0.079 4.262 4.340 0.001 0.000 0.219 74 L C 2.256 179.240 176.870 0.192 0.000 1.116 74 L CA 0.041 54.928 54.840 0.079 0.000 0.844 74 L CB -0.254 41.841 42.059 0.060 0.000 0.970 74 L HN 0.224 nan 8.230 nan 0.000 0.457 75 L N 0.367 121.681 121.223 0.153 0.000 2.103 75 L HA -0.247 4.093 4.340 0.001 0.000 0.215 75 L C 2.505 179.476 176.870 0.168 0.000 1.080 75 L CA 2.171 57.095 54.840 0.141 0.000 0.764 75 L CB -0.982 41.100 42.059 0.038 0.000 0.890 75 L HN 0.475 nan 8.230 nan 0.000 0.435 76 T N -3.988 110.651 114.554 0.141 0.000 3.144 76 T HA 0.213 4.563 4.350 0.001 0.000 0.249 76 T C 0.377 175.183 174.700 0.177 0.000 1.089 76 T CA -0.294 61.892 62.100 0.143 0.000 0.989 76 T CB -0.243 68.679 68.868 0.090 0.000 0.992 76 T HN -0.035 nan 8.240 nan 0.000 0.540 77 V N 2.698 122.746 119.914 0.223 0.000 2.432 77 V HA 0.470 4.590 4.120 0.001 0.000 0.275 77 V C 0.720 177.016 176.094 0.338 0.000 1.043 77 V CA -0.316 62.112 62.300 0.214 0.000 0.925 77 V CB 1.316 33.217 31.823 0.129 0.000 0.985 77 V HN 0.598 nan 8.190 nan 0.000 0.466 78 S N 1.220 117.058 115.700 0.230 0.000 2.787 78 S HA 0.250 4.721 4.470 0.001 0.000 0.255 78 S C 0.296 174.755 174.600 -0.235 0.000 1.051 78 S CA 0.045 58.309 58.200 0.106 0.000 1.124 78 S CB 0.466 63.856 63.200 0.316 0.000 1.104 78 S HN 0.877 nan 8.310 nan 0.000 0.623 79 S N 0.839 116.439 115.700 -0.166 0.000 2.536 79 S HA 0.837 5.308 4.470 0.001 0.000 0.271 79 S C -1.524 172.917 174.600 -0.264 0.000 1.134 79 S CA -0.945 56.921 58.200 -0.555 0.000 0.897 79 S CB 1.213 64.207 63.200 -0.345 0.000 1.094 79 S HN 0.747 nan 8.310 nan 0.000 0.473 80 W N 0.501 121.703 121.300 -0.164 0.000 3.248 80 W HA 0.646 5.306 4.660 0.001 0.000 0.311 80 W C 0.460 176.895 176.519 -0.140 0.000 1.258 80 W CA -0.335 56.894 57.345 -0.194 0.000 1.191 80 W CB 0.426 29.721 29.460 -0.274 0.000 1.389 80 W HN 0.688 nan 8.180 nan 0.000 0.561 81 S N 0.144 115.852 115.700 0.012 0.000 2.436 81 S HA 0.206 4.677 4.470 0.001 0.000 0.228 81 S C -0.064 174.733 174.600 0.330 0.000 1.014 81 S CA 1.328 59.589 58.200 0.101 0.000 0.950 81 S CB -0.657 62.629 63.200 0.145 0.000 0.784 81 S HN 0.982 nan 8.310 nan 0.000 0.504 82 Y N -1.935 118.498 120.300 0.222 0.000 2.661 82 Y HA 0.613 5.164 4.550 0.001 0.000 0.339 82 Y C -1.616 174.287 175.900 0.005 0.000 1.186 82 Y CA -1.797 56.396 58.100 0.155 0.000 1.137 82 Y CB 0.331 38.806 38.460 0.024 0.000 1.354 82 Y HN -0.043 nan 8.280 nan 0.000 0.469 83 I N 3.101 123.628 120.570 -0.073 0.000 2.353 83 I HA 0.536 4.706 4.170 0.001 0.000 0.293 83 I C -0.731 175.273 176.117 -0.187 0.000 0.992 83 I CA -1.273 59.806 61.300 -0.369 0.000 1.268 83 I CB 1.587 39.264 38.000 -0.537 0.000 1.387 83 I HN 0.469 nan 8.210 nan 0.000 0.478 84 V N 6.225 125.988 119.914 -0.252 0.000 2.384 84 V HA 0.320 4.440 4.120 0.001 0.000 0.287 84 V C -0.069 175.919 176.094 -0.175 0.000 1.020 84 V CA -0.613 61.603 62.300 -0.140 0.000 0.850 84 V CB 1.504 33.269 31.823 -0.097 0.000 0.987 84 V HN 0.695 nan 8.190 nan 0.000 0.436 85 E N 2.293 122.414 120.200 -0.130 0.000 2.191 85 E HA 0.564 4.914 4.350 0.001 0.000 0.274 85 E C -0.148 176.404 176.600 -0.080 0.000 0.948 85 E CA -0.397 55.934 56.400 -0.115 0.000 0.802 85 E CB 2.229 31.869 29.700 -0.100 0.000 1.137 85 E HN 0.855 nan 8.360 nan 0.000 0.397 86 T N -1.046 113.467 114.554 -0.068 0.000 2.910 86 T HA 0.216 4.567 4.350 0.001 0.000 0.279 86 T C 1.050 175.729 174.700 -0.034 0.000 0.989 86 T CA -0.628 61.444 62.100 -0.046 0.000 0.968 86 T CB 1.375 70.219 68.868 -0.041 0.000 1.135 86 T HN 0.205 nan 8.240 nan 0.000 0.562 87 S N 0.757 116.444 115.700 -0.021 0.000 2.447 87 S HA -0.010 4.460 4.470 0.001 0.000 0.233 87 S C 1.266 175.857 174.600 -0.015 0.000 1.006 87 S CA 0.467 58.658 58.200 -0.014 0.000 0.957 87 S CB -0.395 62.802 63.200 -0.005 0.000 0.773 87 S HN 0.685 nan 8.310 nan 0.000 0.507 88 N N 1.263 119.952 118.700 -0.018 0.000 2.279 88 N HA 0.162 4.903 4.740 0.001 0.000 0.226 88 N C -0.746 174.752 175.510 -0.021 0.000 1.126 88 N CA 0.051 53.091 53.050 -0.016 0.000 0.846 88 N CB 0.620 39.098 38.487 -0.014 0.000 1.050 88 N HN 0.047 nan 8.380 nan 0.000 0.502 89 S N 1.285 116.969 115.700 -0.028 0.000 3.517 89 S HA 0.098 4.568 4.470 0.001 0.000 0.284 89 S C 0.557 175.144 174.600 -0.022 0.000 1.260 89 S CA -0.288 57.893 58.200 -0.032 0.000 0.975 89 S CB 0.251 63.424 63.200 -0.045 0.000 1.540 89 S HN 0.201 nan 8.310 nan 0.000 0.506 90 D N 1.604 121.994 120.400 -0.017 0.000 2.423 90 D HA 0.019 4.660 4.640 0.001 0.000 0.212 90 D C -0.021 176.273 176.300 -0.011 0.000 1.060 90 D CA 0.167 54.158 54.000 -0.014 0.000 0.872 90 D CB 0.059 40.853 40.800 -0.010 0.000 1.012 90 D HN 0.479 nan 8.370 nan 0.000 0.503 91 N N 0.990 119.688 118.700 -0.004 0.000 2.402 91 N HA 0.291 5.032 4.740 0.001 0.000 0.259 91 N C 0.520 176.036 175.510 0.011 0.000 1.167 91 N CA -0.361 52.694 53.050 0.009 0.000 0.949 91 N CB 1.323 39.822 38.487 0.019 0.000 1.212 91 N HN 0.071 nan 8.380 nan 0.000 0.493 92 G N 0.671 109.471 108.800 0.002 0.000 2.890 92 G HA2 0.055 4.015 3.960 0.001 0.000 0.199 92 G HA3 0.055 4.015 3.960 0.001 0.000 0.199 92 G C -0.283 174.627 174.900 0.017 0.000 1.729 92 G CA -0.311 44.775 45.100 -0.023 0.000 0.767 92 G HN 0.415 nan 8.290 nan 0.000 0.804 93 T N 0.359 114.889 114.554 -0.040 0.000 2.855 93 T HA 0.285 4.635 4.350 0.001 0.000 0.290 93 T C 1.516 176.309 174.700 0.154 0.000 0.941 93 T CA 0.148 62.265 62.100 0.027 0.000 1.030 93 T CB 0.067 68.857 68.868 -0.130 0.000 0.935 93 T HN 0.759 nan 8.240 nan 0.000 0.564 94 c N 1.796 120.498 118.600 0.171 0.000 2.432 94 c HA 0.156 4.727 4.570 0.001 0.000 0.282 94 c C 0.977 175.157 174.090 0.150 0.000 1.388 94 c CA -0.869 55.507 56.329 0.077 0.000 1.777 94 c CB -1.816 40.668 42.510 -0.042 0.000 1.882 94 c HN 0.828 nan 8.230 nan 0.000 0.520 95 Y N 4.200 124.616 120.300 0.193 0.000 2.335 95 Y HA 0.467 5.018 4.550 0.001 0.000 0.339 95 Y C -2.051 174.013 175.900 0.274 0.000 0.987 95 Y CA -2.912 55.337 58.100 0.248 0.000 1.140 95 Y CB 0.950 39.613 38.460 0.338 0.000 1.173 95 Y HN 0.079 nan 8.280 nan 0.000 0.486 96 P HA 0.221 nan 4.420 nan 0.000 0.264 96 P C -0.175 177.312 177.300 0.311 0.000 1.179 96 P CA 0.677 63.882 63.100 0.175 0.000 0.763 96 P CB 0.977 32.690 31.700 0.021 0.000 0.806 97 G N 1.126 110.068 108.800 0.236 0.000 2.321 97 G HA2 0.126 4.087 3.960 0.001 0.000 0.298 97 G HA3 0.126 4.087 3.960 0.001 0.000 0.298 97 G C -2.080 172.914 174.900 0.157 0.000 1.385 97 G CA -0.623 44.590 45.100 0.187 0.000 0.856 97 G HN 0.540 nan 8.290 nan 0.000 0.584 98 D N -0.213 120.231 120.400 0.073 0.000 2.280 98 D HA 0.405 5.046 4.640 0.001 0.000 0.243 98 D C -0.805 175.539 176.300 0.075 0.000 1.129 98 D CA -0.310 53.727 54.000 0.061 0.000 0.848 98 D CB 1.071 41.875 40.800 0.007 0.000 1.107 98 D HN 0.213 nan 8.370 nan 0.000 0.471 99 F N 6.119 126.051 119.950 -0.031 0.000 2.351 99 F HA 0.213 4.740 4.527 0.001 0.000 0.362 99 F C 0.408 176.205 175.800 -0.004 0.000 1.131 99 F CA -1.222 56.751 58.000 -0.046 0.000 1.187 99 F CB 0.260 39.125 39.000 -0.224 0.000 1.434 99 F HN 0.197 nan 8.300 nan 0.000 0.553 100 I N 5.704 126.338 120.570 0.106 0.000 2.821 100 I HA -0.150 4.021 4.170 0.001 0.000 0.294 100 I C 0.706 177.096 176.117 0.455 0.000 1.210 100 I CA 0.495 61.877 61.300 0.138 0.000 1.430 100 I CB -0.402 37.503 38.000 -0.159 0.000 1.356 100 I HN 0.649 nan 8.210 nan 0.000 0.563 101 D N 4.502 125.125 120.400 0.372 0.000 2.701 101 D HA -0.300 4.340 4.640 0.001 0.000 0.235 101 D C 1.012 177.644 176.300 0.553 0.000 1.155 101 D CA 0.733 54.998 54.000 0.440 0.000 0.649 101 D CB -1.180 39.877 40.800 0.429 0.000 1.050 101 D HN 0.735 nan 8.370 nan 0.000 0.425 102 Y N 0.791 121.229 120.300 0.230 0.000 2.165 102 Y HA -0.211 4.339 4.550 0.001 0.000 0.286 102 Y C 1.994 177.783 175.900 -0.185 0.000 1.155 102 Y CA 2.296 60.304 58.100 -0.153 0.000 1.164 102 Y CB 0.096 38.316 38.460 -0.401 0.000 0.978 102 Y HN -0.003 nan 8.280 nan 0.000 0.513 103 E N 0.120 120.206 120.200 -0.190 0.000 2.106 103 E HA -0.157 4.194 4.350 0.001 0.000 0.192 103 E C 2.103 178.589 176.600 -0.190 0.000 0.984 103 E CA 1.316 57.555 56.400 -0.268 0.000 0.806 103 E CB -0.210 29.437 29.700 -0.089 0.000 0.750 103 E HN 0.432 nan 8.360 nan 0.000 0.458 104 E N 0.194 120.389 120.200 -0.009 0.000 2.077 104 E HA -0.165 4.185 4.350 0.001 0.000 0.193 104 E C 2.088 178.660 176.600 -0.046 0.000 0.989 104 E CA 0.628 57.088 56.400 0.099 0.000 0.800 104 E CB -0.266 29.640 29.700 0.344 0.000 0.746 104 E HN 0.203 nan 8.360 nan 0.000 0.452 105 L N 1.308 122.348 121.223 -0.306 0.000 2.083 105 L HA -0.134 4.207 4.340 0.001 0.000 0.209 105 L C 2.176 178.709 176.870 -0.562 0.000 1.083 105 L CA 1.618 55.937 54.840 -0.868 0.000 0.752 105 L CB -0.194 41.044 42.059 -1.369 0.000 0.899 105 L HN -0.074 nan 8.230 nan 0.000 0.433 106 R N -0.559 119.617 120.500 -0.540 0.000 2.092 106 R HA -0.170 4.171 4.340 0.001 0.000 0.231 106 R C 2.194 178.353 176.300 -0.236 0.000 1.119 106 R CA 1.274 57.120 56.100 -0.423 0.000 0.970 106 R CB -0.353 29.642 30.300 -0.509 0.000 0.864 106 R HN 0.369 nan 8.270 nan 0.000 0.440 107 E N 0.876 120.965 120.200 -0.186 0.000 2.085 107 E HA -0.197 4.154 4.350 0.001 0.000 0.194 107 E C 1.965 178.535 176.600 -0.050 0.000 0.994 107 E CA 1.413 57.761 56.400 -0.085 0.000 0.801 107 E CB 0.058 29.736 29.700 -0.037 0.000 0.743 107 E HN 0.173 nan 8.360 nan 0.000 0.453 108 Q N -0.324 119.433 119.800 -0.071 0.000 2.084 108 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 108 Q C 2.045 178.042 176.000 -0.005 0.000 0.978 108 Q CA 0.809 56.598 55.803 -0.023 0.000 0.844 108 Q CB -0.310 28.393 28.738 -0.059 0.000 0.898 108 Q HN 0.334 nan 8.270 nan 0.000 0.426 109 L N 0.843 122.033 121.223 -0.055 0.000 2.265 109 L HA -0.075 4.266 4.340 0.001 0.000 0.215 109 L C 2.113 179.045 176.870 0.103 0.000 1.117 109 L CA 1.135 55.998 54.840 0.039 0.000 0.782 109 L CB -1.038 41.019 42.059 -0.003 0.000 0.914 109 L HN 0.136 nan 8.230 nan 0.000 0.441 110 S N 0.023 115.748 115.700 0.041 0.000 2.419 110 S HA -0.106 4.364 4.470 0.001 0.000 0.235 110 S C 1.594 176.254 174.600 0.099 0.000 1.019 110 S CA 1.322 59.558 58.200 0.059 0.000 0.982 110 S CB -0.074 63.134 63.200 0.013 0.000 0.789 110 S HN 0.643 nan 8.310 nan 0.000 0.490 111 S N 0.149 115.908 115.700 0.098 0.000 2.588 111 S HA 0.392 4.862 4.470 0.001 0.000 0.245 111 S C -0.168 174.501 174.600 0.115 0.000 1.021 111 S CA -0.592 57.664 58.200 0.094 0.000 1.006 111 S CB 0.223 63.463 63.200 0.067 0.000 0.830 111 S HN 0.038 nan 8.310 nan 0.000 0.468 112 V N 3.050 123.076 119.914 0.188 0.000 2.370 112 V HA 0.453 4.573 4.120 0.001 0.000 0.283 112 V C 0.993 177.190 176.094 0.173 0.000 1.023 112 V CA -0.104 62.323 62.300 0.212 0.000 0.857 112 V CB 1.477 33.510 31.823 0.351 0.000 0.985 112 V HN 0.619 nan 8.190 nan 0.000 0.443 113 S N 2.143 117.757 115.700 -0.143 0.000 2.511 113 S HA 0.286 4.757 4.470 0.001 0.000 0.214 113 S C 0.494 174.367 174.600 -1.213 0.000 0.997 113 S CA 0.311 58.183 58.200 -0.547 0.000 0.908 113 S CB 0.216 63.228 63.200 -0.313 0.000 0.803 113 S HN 1.119 nan 8.310 nan 0.000 0.504 114 S N 0.202 115.354 115.700 -0.914 0.000 2.645 114 S HA 0.699 5.170 4.470 0.001 0.000 0.268 114 S C -1.337 173.103 174.600 -0.268 0.000 1.110 114 S CA -0.984 56.640 58.200 -0.960 0.000 0.823 114 S CB 0.581 63.448 63.200 -0.555 0.000 1.091 114 S HN 0.930 nan 8.310 nan 0.000 0.466 115 F N -1.034 118.930 119.950 0.023 0.000 2.831 115 F HA 0.937 5.464 4.527 0.001 0.000 0.318 115 F C -1.517 174.407 175.800 0.206 0.000 1.174 115 F CA -1.436 56.673 58.000 0.181 0.000 0.918 115 F CB 0.375 39.574 39.000 0.331 0.000 1.364 115 F HN 0.606 nan 8.300 nan 0.000 0.475 116 E N 1.155 121.713 120.200 0.597 0.000 2.185 116 E HA 0.321 4.672 4.350 0.001 0.000 0.261 116 E C -1.031 175.753 176.600 0.307 0.000 0.879 116 E CA -0.766 55.878 56.400 0.406 0.000 0.756 116 E CB 1.867 31.706 29.700 0.231 0.000 1.152 116 E HN 0.571 nan 8.360 nan 0.000 0.416 117 K N 3.861 124.382 120.400 0.202 0.000 2.174 117 K HA 0.498 4.818 4.320 0.001 0.000 0.275 117 K C -0.985 175.681 176.600 0.110 0.000 1.015 117 K CA -0.406 55.801 56.287 -0.134 0.000 0.933 117 K CB 0.491 32.853 32.500 -0.229 0.000 1.025 117 K HN 0.529 nan 8.250 nan 0.000 0.463 118 F N -0.297 119.543 119.950 -0.183 0.000 2.641 118 F HA 0.272 4.800 4.527 0.001 0.000 0.308 118 F C -0.774 174.875 175.800 -0.252 0.000 1.105 118 F CA -1.121 56.810 58.000 -0.114 0.000 0.964 118 F CB 1.158 40.076 39.000 -0.136 0.000 1.294 118 F HN 0.488 nan 8.300 nan 0.000 0.442 119 E N 4.063 124.036 120.200 -0.378 0.000 1.858 119 E HA 0.119 4.470 4.350 0.001 0.000 0.267 119 E C 1.065 177.313 176.600 -0.587 0.000 1.215 119 E CA -0.167 55.724 56.400 -0.847 0.000 0.952 119 E CB 0.416 29.669 29.700 -0.745 0.000 1.058 119 E HN 0.856 nan 8.360 nan 0.000 0.407 120 I N 3.981 123.996 120.570 -0.926 0.000 2.151 120 I HA -0.227 3.943 4.170 0.001 0.000 0.243 120 I C -0.011 175.710 176.117 -0.659 0.000 1.080 120 I CA 1.376 62.129 61.300 -0.913 0.000 1.339 120 I CB 0.220 37.412 38.000 -1.346 0.000 1.039 120 I HN 0.387 nan 8.210 nan 0.000 0.409 121 F N 1.690 121.439 119.950 -0.335 0.000 2.443 121 F HA 0.409 4.937 4.527 0.001 0.000 0.369 121 F C -2.287 173.372 175.800 -0.235 0.000 1.090 121 F CA -2.368 55.478 58.000 -0.257 0.000 1.129 121 F CB 0.644 39.544 39.000 -0.167 0.000 1.367 121 F HN -0.137 nan 8.300 nan 0.000 0.465 122 P HA -0.093 nan 4.420 nan 0.000 0.261 122 P C 0.765 178.055 177.300 -0.017 0.000 1.173 122 P CA 0.262 63.309 63.100 -0.088 0.000 0.760 122 P CB 0.880 32.535 31.700 -0.075 0.000 0.783 123 K N 2.668 123.093 120.400 0.042 0.000 2.057 123 K HA -0.146 4.174 4.320 0.001 0.000 0.207 123 K C 1.341 178.018 176.600 0.129 0.000 1.049 123 K CA 2.071 58.450 56.287 0.154 0.000 0.931 123 K CB -0.351 32.226 32.500 0.128 0.000 0.714 123 K HN 0.536 nan 8.250 nan 0.000 0.440 124 T N -2.226 112.360 114.554 0.053 0.000 3.129 124 T HA 0.054 4.405 4.350 0.001 0.000 0.251 124 T C 1.344 176.044 174.700 0.000 0.000 1.117 124 T CA 0.700 62.822 62.100 0.037 0.000 1.034 124 T CB 0.207 69.091 68.868 0.026 0.000 0.968 124 T HN 0.275 nan 8.240 nan 0.000 0.526 125 S N -0.800 114.872 115.700 -0.047 0.000 2.651 125 S HA 0.214 4.685 4.470 0.001 0.000 0.259 125 S C 1.706 176.183 174.600 -0.205 0.000 1.073 125 S CA -0.010 58.135 58.200 -0.091 0.000 1.090 125 S CB -0.093 63.062 63.200 -0.076 0.000 1.042 125 S HN 0.303 nan 8.310 nan 0.000 0.581 126 S N 0.858 116.332 115.700 -0.376 0.000 2.461 126 S HA 0.133 4.603 4.470 0.001 0.000 0.228 126 S C -0.387 173.582 174.600 -1.051 0.000 1.005 126 S CA 0.315 57.996 58.200 -0.864 0.000 0.942 126 S CB -0.346 62.065 63.200 -1.316 0.000 0.776 126 S HN 0.818 nan 8.310 nan 0.000 0.514 127 W N 0.993 122.249 121.300 -0.073 0.000 2.104 127 W HA 0.447 5.107 4.660 0.001 0.000 0.291 127 W C -2.615 173.894 176.519 -0.016 0.000 0.936 127 W CA -1.871 55.445 57.345 -0.049 0.000 1.856 127 W CB -0.154 29.261 29.460 -0.075 0.000 2.036 127 W HN 0.003 nan 8.180 nan 0.000 0.393 128 P HA -0.171 nan 4.420 nan 0.000 0.218 128 P C 1.041 178.355 177.300 0.023 0.000 1.148 128 P CA 1.597 64.721 63.100 0.041 0.000 0.822 128 P CB 0.364 32.063 31.700 -0.002 0.000 0.784 129 N N -1.306 117.415 118.700 0.035 0.000 2.268 129 N HA 0.032 4.772 4.740 0.001 0.000 0.204 129 N C 0.019 175.251 175.510 -0.463 0.000 1.124 129 N CA 0.395 53.348 53.050 -0.162 0.000 0.838 129 N CB 0.045 38.413 38.487 -0.198 0.000 0.994 129 N HN 0.375 nan 8.380 nan 0.000 0.489 130 H N -0.434 118.587 119.070 -0.081 0.000 2.980 130 H HA 0.182 4.738 4.556 0.001 0.000 0.367 130 H C -0.748 174.503 175.328 -0.127 0.000 1.206 130 H CA -0.666 55.264 56.048 -0.196 0.000 1.126 130 H CB 2.042 31.601 29.762 -0.338 0.000 1.838 130 H HN -0.049 nan 8.280 nan 0.000 0.552 131 E N 1.357 121.528 120.200 -0.049 0.000 2.290 131 E HA 0.086 4.437 4.350 0.001 0.000 0.277 131 E C -0.054 176.500 176.600 -0.077 0.000 1.035 131 E CA -0.214 56.147 56.400 -0.066 0.000 0.873 131 E CB 0.569 30.207 29.700 -0.102 0.000 1.029 131 E HN 0.685 nan 8.360 nan 0.000 0.419 132 T N 2.104 116.632 114.554 -0.043 0.000 3.316 132 T HA 0.255 4.605 4.350 0.001 0.000 0.253 132 T C 0.382 175.056 174.700 -0.043 0.000 0.995 132 T CA -0.639 61.438 62.100 -0.038 0.000 1.031 132 T CB -0.280 68.625 68.868 0.062 0.000 1.125 132 T HN 0.610 nan 8.240 nan 0.000 0.539 133 R N 0.567 120.964 120.500 -0.172 0.000 3.022 133 R HA -0.173 4.167 4.340 0.001 0.000 0.194 133 R C 1.192 177.250 176.300 -0.403 0.000 0.903 133 R CA 0.927 56.882 56.100 -0.242 0.000 0.783 133 R CB -1.333 28.820 30.300 -0.245 0.000 1.135 133 R HN 0.654 nan 8.270 nan 0.000 0.572 134 G N 1.257 109.807 108.800 -0.417 0.000 3.213 134 G HA2 0.356 4.317 3.960 0.001 0.000 0.263 134 G HA3 0.356 4.317 3.960 0.001 0.000 0.263 134 G C 0.192 174.788 174.900 -0.507 0.000 0.829 134 G CA -0.122 44.582 45.100 -0.661 0.000 1.983 134 G HN 0.160 nan 8.290 nan 0.000 0.616 135 V N -1.561 118.114 119.914 -0.399 0.000 3.074 135 V HA 0.994 5.115 4.120 0.001 0.000 0.314 135 V C -0.347 175.728 176.094 -0.032 0.000 1.117 135 V CA -0.760 61.487 62.300 -0.090 0.000 1.014 135 V CB 1.923 33.735 31.823 -0.019 0.000 1.057 135 V HN 0.331 nan 8.190 nan 0.000 0.438 136 T N 0.042 114.705 114.554 0.181 0.000 2.840 136 T HA 0.666 5.016 4.350 0.001 0.000 0.317 136 T C 0.614 175.427 174.700 0.188 0.000 1.401 136 T CA 0.262 62.502 62.100 0.233 0.000 1.028 136 T CB 1.725 70.914 68.868 0.536 0.000 1.317 136 T HN 1.720 nan 8.240 nan 0.000 0.495 137 A N 1.506 124.408 122.820 0.137 0.000 2.168 137 A HA 0.450 4.770 4.320 0.001 0.000 0.215 137 A C 2.234 179.871 177.584 0.088 0.000 1.152 137 A CA 1.492 53.584 52.037 0.091 0.000 0.716 137 A CB -0.826 18.209 19.000 0.058 0.000 0.794 137 A HN 1.184 nan 8.150 nan 0.000 0.465 138 A N -1.827 121.066 122.820 0.122 0.000 2.119 138 A HA 0.110 4.431 4.320 0.001 0.000 0.216 138 A C 1.000 178.633 177.584 0.082 0.000 1.152 138 A CA 1.096 53.178 52.037 0.074 0.000 0.708 138 A CB -0.455 18.553 19.000 0.014 0.000 0.805 138 A HN 0.534 nan 8.150 nan 0.000 0.460 139 c N 1.314 119.984 118.600 0.116 0.000 3.414 139 c HA 0.363 4.933 4.570 0.001 0.000 0.208 139 c C -2.492 171.647 174.090 0.082 0.000 1.422 139 c CA -1.572 54.777 56.329 0.033 0.000 1.437 139 c CB 0.119 42.579 42.510 -0.083 0.000 1.850 139 c HN 0.416 nan 8.230 nan 0.000 0.481 140 P HA 0.205 nan 4.420 nan 0.000 0.274 140 P C -1.267 176.137 177.300 0.174 0.000 1.246 140 P CA 0.149 63.314 63.100 0.109 0.000 0.795 140 P CB 1.332 33.071 31.700 0.065 0.000 1.006 141 Y N 0.628 120.941 120.300 0.022 0.000 2.323 141 Y HA 0.413 4.964 4.550 0.001 0.000 0.322 141 Y C 0.117 176.028 175.900 0.018 0.000 1.133 141 Y CA -0.009 58.102 58.100 0.019 0.000 1.093 141 Y CB 0.906 39.382 38.460 0.027 0.000 1.203 141 Y HN 0.755 nan 8.280 nan 0.000 0.427 142 A N 3.594 126.104 122.820 -0.518 0.000 2.860 142 A HA 0.004 4.324 4.320 0.001 0.000 0.267 142 A C 1.906 179.398 177.584 -0.155 0.000 1.421 142 A CA 2.029 53.830 52.037 -0.394 0.000 0.831 142 A CB -2.132 16.583 19.000 -0.475 0.000 1.041 142 A HN 2.637 nan 8.150 nan 0.000 0.623 143 G N -2.853 105.895 108.800 -0.087 0.000 2.284 143 G HA2 0.174 4.135 3.960 0.001 0.000 0.247 143 G HA3 0.174 4.135 3.960 0.001 0.000 0.247 143 G C 0.893 175.793 174.900 0.000 0.000 1.012 143 G CA 1.262 46.342 45.100 -0.034 0.000 0.618 143 G HN 2.531 nan 8.290 nan 0.000 0.521 144 A N 0.477 123.307 122.820 0.016 0.000 2.310 144 A HA 0.782 5.103 4.320 0.001 0.000 0.299 144 A C 0.763 178.397 177.584 0.083 0.000 1.147 144 A CA 0.759 52.825 52.037 0.047 0.000 0.818 144 A CB 0.757 19.790 19.000 0.056 0.000 1.096 144 A HN 1.111 nan 8.150 nan 0.000 0.495 145 S N 0.976 116.719 115.700 0.070 0.000 2.558 145 S HA 0.350 4.820 4.470 0.001 0.000 0.293 145 S C 0.602 175.272 174.600 0.118 0.000 1.292 145 S CA 0.426 58.679 58.200 0.089 0.000 1.063 145 S CB 0.510 63.746 63.200 0.059 0.000 0.831 145 S HN 0.915 nan 8.310 nan 0.000 0.499 146 S N 0.843 116.637 115.700 0.157 0.000 3.121 146 S HA 0.887 5.358 4.470 0.001 0.000 0.324 146 S C -1.806 172.965 174.600 0.285 0.000 1.192 146 S CA -0.558 57.751 58.200 0.182 0.000 0.937 146 S CB 0.745 64.052 63.200 0.179 0.000 1.336 146 S HN 0.544 nan 8.310 nan 0.000 0.664 147 F N -0.231 119.722 119.950 0.005 0.000 2.877 147 F HA 0.541 5.068 4.527 0.001 0.000 0.319 147 F C -1.802 173.965 175.800 -0.054 0.000 1.174 147 F CA -1.106 56.874 58.000 -0.032 0.000 0.903 147 F CB 0.360 39.431 39.000 0.118 0.000 1.357 147 F HN 0.638 nan 8.300 nan 0.000 0.472 148 Y N 3.425 123.349 120.300 -0.628 0.000 2.712 148 Y HA 0.141 4.692 4.550 0.001 0.000 0.333 148 Y C 1.563 177.410 175.900 -0.089 0.000 1.225 148 Y CA 0.055 57.910 58.100 -0.409 0.000 1.499 148 Y CB 0.285 38.367 38.460 -0.631 0.000 1.288 148 Y HN 0.285 nan 8.280 nan 0.000 0.575 149 R N 1.345 121.902 120.500 0.095 0.000 2.119 149 R HA -0.055 4.286 4.340 0.001 0.000 0.222 149 R C 0.648 177.027 176.300 0.131 0.000 1.088 149 R CA 0.807 56.949 56.100 0.069 0.000 0.984 149 R CB -0.332 29.940 30.300 -0.045 0.000 0.884 149 R HN 0.641 nan 8.270 nan 0.000 0.447 150 N N 0.248 119.017 118.700 0.115 0.000 2.336 150 N HA 0.115 4.856 4.740 0.001 0.000 0.189 150 N C 0.351 175.961 175.510 0.168 0.000 1.113 150 N CA 0.259 53.409 53.050 0.167 0.000 0.858 150 N CB 0.740 39.261 38.487 0.057 0.000 0.970 150 N HN 0.132 nan 8.380 nan 0.000 0.471 151 L N 0.173 121.514 121.223 0.196 0.000 2.279 151 L HA 0.533 4.874 4.340 0.001 0.000 0.262 151 L C -0.617 176.478 176.870 0.376 0.000 1.019 151 L CA -0.774 54.208 54.840 0.236 0.000 0.823 151 L CB 2.507 44.688 42.059 0.203 0.000 1.358 151 L HN -0.131 nan 8.230 nan 0.000 0.432 152 L N 1.258 122.667 121.223 0.309 0.000 2.446 152 L HA 0.314 4.654 4.340 0.001 0.000 0.268 152 L C -1.596 175.345 176.870 0.119 0.000 0.975 152 L CA -0.321 54.651 54.840 0.219 0.000 0.848 152 L CB 1.980 44.090 42.059 0.086 0.000 1.225 152 L HN 0.641 nan 8.230 nan 0.000 0.410 153 W N 7.399 128.573 121.300 -0.210 0.000 2.481 153 W HA 0.355 5.015 4.660 0.001 0.000 0.320 153 W C -1.096 175.240 176.519 -0.305 0.000 1.209 153 W CA -0.751 56.368 57.345 -0.376 0.000 1.400 153 W CB 0.364 29.310 29.460 -0.857 0.000 1.361 153 W HN 0.329 nan 8.180 nan 0.000 0.456 154 L N 7.565 128.850 121.223 0.104 0.000 2.334 154 L HA 0.517 4.857 4.340 0.001 0.000 0.277 154 L C 0.543 177.509 176.870 0.159 0.000 1.075 154 L CA -0.874 53.922 54.840 -0.073 0.000 0.804 154 L CB 0.957 42.786 42.059 -0.383 0.000 1.174 154 L HN 0.215 nan 8.230 nan 0.000 0.438 155 V N -0.231 119.692 119.914 0.015 0.000 3.158 155 V HA 0.524 4.645 4.120 0.001 0.000 0.311 155 V C -0.528 175.605 176.094 0.066 0.000 1.181 155 V CA -1.321 61.026 62.300 0.077 0.000 1.054 155 V CB 1.741 33.425 31.823 -0.232 0.000 1.085 155 V HN 0.788 nan 8.190 nan 0.000 0.446 156 K N 1.065 121.549 120.400 0.139 0.000 2.436 156 K HA 0.236 4.556 4.320 0.001 0.000 0.275 156 K C -0.397 176.171 176.600 -0.053 0.000 0.999 156 K CA -0.155 56.186 56.287 0.089 0.000 0.980 156 K CB 0.686 33.263 32.500 0.128 0.000 0.919 156 K HN 0.803 nan 8.250 nan 0.000 0.484 157 K N 2.408 122.744 120.400 -0.106 0.000 2.316 157 K HA 0.187 4.507 4.320 0.001 0.000 0.267 157 K C -0.181 176.369 176.600 -0.085 0.000 1.025 157 K CA -0.084 56.136 56.287 -0.111 0.000 0.896 157 K CB 0.734 33.140 32.500 -0.157 0.000 1.124 157 K HN 0.924 nan 8.250 nan 0.000 0.451 158 G N 5.060 113.821 108.800 -0.065 0.000 2.371 158 G HA2 -0.292 3.669 3.960 0.001 0.000 0.299 158 G HA3 -0.292 3.669 3.960 0.001 0.000 0.299 158 G C -0.048 174.830 174.900 -0.037 0.000 1.014 158 G CA 0.566 45.636 45.100 -0.050 0.000 1.097 158 G HN 1.038 nan 8.290 nan 0.000 0.512 159 N N -2.131 116.551 118.700 -0.029 0.000 2.747 159 N HA -0.204 4.536 4.740 0.001 0.000 0.249 159 N C 0.072 175.587 175.510 0.008 0.000 1.107 159 N CA 1.837 54.882 53.050 -0.008 0.000 0.707 159 N CB -1.253 37.228 38.487 -0.010 0.000 1.054 159 N HN 1.286 nan 8.380 nan 0.000 0.555 160 S N -0.388 115.315 115.700 0.005 0.000 2.572 160 S HA 0.508 4.979 4.470 0.001 0.000 0.274 160 S C -1.558 173.062 174.600 0.033 0.000 1.150 160 S CA -0.637 57.573 58.200 0.017 0.000 0.944 160 S CB 1.344 64.525 63.200 -0.031 0.000 1.071 160 S HN 0.279 nan 8.310 nan 0.000 0.479 161 Y N 5.460 125.755 120.300 -0.009 0.000 2.705 161 Y HA 0.435 4.985 4.550 0.001 0.000 0.355 161 Y C -2.557 173.381 175.900 0.064 0.000 1.039 161 Y CA -2.031 56.097 58.100 0.047 0.000 1.233 161 Y CB 1.075 39.628 38.460 0.155 0.000 1.103 161 Y HN 0.503 nan 8.280 nan 0.000 0.624 162 P HA 0.015 nan 4.420 nan 0.000 0.272 162 P C -0.999 176.491 177.300 0.318 0.000 1.240 162 P CA -0.410 62.770 63.100 0.133 0.000 0.791 162 P CB 0.742 32.429 31.700 -0.021 0.000 0.978 163 K N 1.762 122.294 120.400 0.220 0.000 2.412 163 K HA 0.180 4.500 4.320 0.001 0.000 0.284 163 K C -0.308 176.418 176.600 0.209 0.000 1.046 163 K CA -0.368 56.037 56.287 0.198 0.000 0.999 163 K CB -0.457 32.128 32.500 0.141 0.000 0.941 163 K HN 0.337 nan 8.250 nan 0.000 0.474 164 L N 1.151 122.490 121.223 0.194 0.000 2.344 164 L HA 0.645 4.986 4.340 0.001 0.000 0.272 164 L C -0.413 176.518 176.870 0.102 0.000 1.035 164 L CA -0.286 54.646 54.840 0.154 0.000 0.807 164 L CB 1.993 44.044 42.059 -0.014 0.000 1.237 164 L HN 0.473 nan 8.230 nan 0.000 0.442 165 S N 0.891 116.644 115.700 0.089 0.000 2.689 165 S HA 0.701 5.171 4.470 0.001 0.000 0.274 165 S C -1.094 173.510 174.600 0.007 0.000 1.176 165 S CA -0.634 57.605 58.200 0.066 0.000 1.014 165 S CB 0.710 63.945 63.200 0.059 0.000 1.071 165 S HN 0.791 nan 8.310 nan 0.000 0.478 166 K N 1.862 122.265 120.400 0.004 0.000 2.422 166 K HA 0.811 5.132 4.320 0.001 0.000 0.251 166 K C -1.331 175.311 176.600 0.070 0.000 0.933 166 K CA -0.362 55.827 56.287 -0.164 0.000 0.798 166 K CB 2.071 34.190 32.500 -0.636 0.000 1.238 166 K HN 0.494 nan 8.250 nan 0.000 0.428 167 S N 1.609 117.396 115.700 0.145 0.000 2.549 167 S HA 0.518 4.989 4.470 0.001 0.000 0.280 167 S C -1.983 172.893 174.600 0.460 0.000 1.109 167 S CA -0.655 57.729 58.200 0.307 0.000 0.905 167 S CB 0.978 64.266 63.200 0.146 0.000 1.081 167 S HN 0.494 nan 8.310 nan 0.000 0.477 168 Y N 1.457 121.940 120.300 0.305 0.000 2.477 168 Y HA 0.688 5.238 4.550 0.001 0.000 0.347 168 Y C -1.551 174.415 175.900 0.109 0.000 0.981 168 Y CA -0.812 57.399 58.100 0.184 0.000 1.033 168 Y CB 1.095 39.581 38.460 0.043 0.000 1.245 168 Y HN 0.416 nan 8.280 nan 0.000 0.455 169 V N 5.800 125.201 119.914 -0.855 0.000 2.409 169 V HA 0.241 4.362 4.120 0.001 0.000 0.291 169 V C -0.472 175.011 176.094 -1.019 0.000 1.020 169 V CA -1.050 60.872 62.300 -0.630 0.000 0.848 169 V CB 1.313 32.944 31.823 -0.320 0.000 0.990 169 V HN 0.768 nan 8.190 nan 0.000 0.430 170 N N 4.254 122.626 118.700 -0.547 0.000 2.399 170 N HA 0.085 4.825 4.740 0.001 0.000 0.259 170 N C 0.598 176.023 175.510 -0.140 0.000 1.160 170 N CA 0.061 52.972 53.050 -0.232 0.000 0.946 170 N CB 0.121 38.657 38.487 0.082 0.000 1.156 170 N HN 0.849 nan 8.380 nan 0.000 0.489 171 N N 1.997 120.617 118.700 -0.132 0.000 2.282 171 N HA 0.119 4.859 4.740 0.001 0.000 0.240 171 N C 0.096 175.566 175.510 -0.066 0.000 1.182 171 N CA -0.609 52.387 53.050 -0.089 0.000 0.874 171 N CB 0.484 38.910 38.487 -0.101 0.000 1.126 171 N HN 0.143 nan 8.380 nan 0.000 0.516 172 K N 0.604 120.973 120.400 -0.051 0.000 2.418 172 K HA 0.073 4.394 4.320 0.001 0.000 0.195 172 K C 1.222 177.809 176.600 -0.021 0.000 1.035 172 K CA 0.818 57.063 56.287 -0.069 0.000 1.003 172 K CB -0.124 32.320 32.500 -0.093 0.000 0.793 172 K HN 0.505 nan 8.250 nan 0.000 0.494 173 G N 2.515 111.313 108.800 -0.003 0.000 2.143 173 G HA2 -0.313 3.647 3.960 0.001 0.000 0.248 173 G HA3 -0.313 3.647 3.960 0.001 0.000 0.248 173 G C -0.006 174.913 174.900 0.032 0.000 0.991 173 G CA 1.103 46.209 45.100 0.010 0.000 0.689 173 G HN 0.448 nan 8.290 nan 0.000 0.522 174 K N -1.319 119.112 120.400 0.051 0.000 2.580 174 K HA 0.555 4.876 4.320 0.001 0.000 0.288 174 K C -0.734 175.931 176.600 0.110 0.000 1.041 174 K CA -1.103 55.230 56.287 0.077 0.000 0.855 174 K CB 0.959 33.509 32.500 0.083 0.000 1.543 174 K HN 0.079 nan 8.250 nan 0.000 0.388 175 E N 0.643 120.922 120.200 0.132 0.000 2.392 175 E HA 0.215 4.566 4.350 0.001 0.000 0.264 175 E C -0.877 175.847 176.600 0.207 0.000 1.024 175 E CA -0.417 56.083 56.400 0.166 0.000 0.903 175 E CB 1.297 31.100 29.700 0.172 0.000 0.963 175 E HN 0.243 nan 8.360 nan 0.000 0.432 176 V N 4.164 124.220 119.914 0.238 0.000 2.443 176 V HA 0.137 4.257 4.120 0.001 0.000 0.293 176 V C -0.747 175.516 176.094 0.283 0.000 1.021 176 V CA -0.802 61.670 62.300 0.287 0.000 0.848 176 V CB 1.405 33.439 31.823 0.352 0.000 0.998 176 V HN 0.455 nan 8.190 nan 0.000 0.424 177 L N 7.678 129.072 121.223 0.285 0.000 2.313 177 L HA 0.578 4.918 4.340 0.001 0.000 0.282 177 L C -0.394 176.646 176.870 0.283 0.000 1.092 177 L CA 0.528 55.546 54.840 0.297 0.000 0.831 177 L CB 1.183 43.371 42.059 0.215 0.000 1.159 177 L HN 0.432 nan 8.230 nan 0.000 0.442 178 V N 6.737 126.846 119.914 0.325 0.000 2.444 178 V HA 0.479 4.600 4.120 0.001 0.000 0.294 178 V C -0.175 176.200 176.094 0.468 0.000 1.022 178 V CA -0.550 61.932 62.300 0.303 0.000 0.850 178 V CB 1.478 33.490 31.823 0.314 0.000 0.992 178 V HN 0.604 nan 8.190 nan 0.000 0.426 179 L N 4.909 126.350 121.223 0.363 0.000 2.330 179 L HA 0.870 5.210 4.340 0.001 0.000 0.271 179 L C -0.424 176.707 176.870 0.434 0.000 1.013 179 L CA 0.008 55.045 54.840 0.329 0.000 0.816 179 L CB 1.729 43.869 42.059 0.135 0.000 1.287 179 L HN 0.888 nan 8.230 nan 0.000 0.435 180 W N 0.461 121.820 121.300 0.098 0.000 2.895 180 W HA 0.836 5.497 4.660 0.001 0.000 0.377 180 W C -0.940 175.578 176.519 -0.003 0.000 1.191 180 W CA -0.969 56.403 57.345 0.045 0.000 1.179 180 W CB 0.894 30.435 29.460 0.135 0.000 1.469 180 W HN 0.671 nan 8.180 nan 0.000 0.577 181 G N -0.007 108.847 108.800 0.089 0.000 2.694 181 G HA2 0.684 4.645 3.960 0.001 0.000 0.290 181 G HA3 0.684 4.645 3.960 0.001 0.000 0.290 181 G C -2.432 172.386 174.900 -0.137 0.000 1.386 181 G CA -1.094 43.880 45.100 -0.210 0.000 0.872 181 G HN 0.886 nan 8.290 nan 0.000 0.475 182 V N 1.214 120.977 119.914 -0.252 0.000 2.482 182 V HA 0.363 4.483 4.120 0.001 0.000 0.295 182 V C -0.459 175.428 176.094 -0.345 0.000 1.026 182 V CA -0.868 61.255 62.300 -0.294 0.000 0.856 182 V CB 1.315 32.958 31.823 -0.300 0.000 1.001 182 V HN 0.884 nan 8.190 nan 0.000 0.424 183 H N 5.070 123.832 119.070 -0.513 0.000 2.487 183 H HA 0.458 5.015 4.556 0.001 0.000 0.333 183 H C -1.138 173.915 175.328 -0.458 0.000 1.114 183 H CA -0.479 55.310 56.048 -0.432 0.000 1.310 183 H CB 1.068 30.592 29.762 -0.397 0.000 1.462 183 H HN 0.694 nan 8.280 nan 0.000 0.516 184 H N 5.413 124.081 119.070 -0.669 0.000 2.887 184 H HA 0.219 4.776 4.556 0.001 0.000 0.300 184 H C -2.486 172.571 175.328 -0.451 0.000 1.038 184 H CA -1.712 54.101 56.048 -0.391 0.000 1.352 184 H CB 1.589 31.255 29.762 -0.159 0.000 1.473 184 H HN 0.506 nan 8.280 nan 0.000 0.503 185 P HA 0.001 nan 4.420 nan 0.000 0.270 185 P C -1.696 175.660 177.300 0.093 0.000 1.223 185 P CA -1.151 61.984 63.100 0.057 0.000 0.785 185 P CB 0.998 32.827 31.700 0.215 0.000 0.923 186 P HA 0.004 nan 4.420 nan 0.000 0.230 186 P C -0.070 177.280 177.300 0.083 0.000 1.168 186 P CA 1.161 64.320 63.100 0.099 0.000 0.793 186 P CB 0.516 32.279 31.700 0.105 0.000 0.851 187 T N -0.668 113.941 114.554 0.091 0.000 2.900 187 T HA 0.235 4.586 4.350 0.001 0.000 0.295 187 T C 1.150 175.896 174.700 0.077 0.000 1.044 187 T CA -0.145 61.999 62.100 0.074 0.000 0.995 187 T CB 1.786 70.692 68.868 0.063 0.000 1.072 187 T HN -0.100 nan 8.240 nan 0.000 0.473 188 S N 1.144 116.881 115.700 0.063 0.000 2.419 188 S HA -0.123 4.347 4.470 0.001 0.000 0.233 188 S C 1.872 176.506 174.600 0.056 0.000 1.016 188 S CA 1.613 59.849 58.200 0.061 0.000 0.974 188 S CB -0.646 62.584 63.200 0.048 0.000 0.786 188 S HN 0.685 nan 8.310 nan 0.000 0.492 189 T N 2.467 117.049 114.554 0.047 0.000 2.777 189 T HA -0.049 4.302 4.350 0.001 0.000 0.266 189 T C 1.244 175.964 174.700 0.033 0.000 1.040 189 T CA 1.698 63.819 62.100 0.035 0.000 1.141 189 T CB -0.658 68.227 68.868 0.028 0.000 0.868 189 T HN 0.522 nan 8.240 nan 0.000 0.444 190 D N 0.844 121.275 120.400 0.052 0.000 2.144 190 D HA -0.083 4.558 4.640 0.001 0.000 0.200 190 D C 2.186 178.518 176.300 0.054 0.000 0.978 190 D CA 0.745 54.778 54.000 0.055 0.000 0.833 190 D CB -0.368 40.499 40.800 0.112 0.000 0.961 190 D HN 0.250 nan 8.370 nan 0.000 0.470 191 Q N 0.792 120.657 119.800 0.109 0.000 2.096 191 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 191 Q C 2.017 178.083 176.000 0.110 0.000 0.982 191 Q CA 1.751 57.661 55.803 0.177 0.000 0.850 191 Q CB -0.276 28.555 28.738 0.156 0.000 0.901 191 Q HN 0.375 nan 8.270 nan 0.000 0.422 192 Q N -1.096 118.738 119.800 0.057 0.000 2.172 192 Q HA -0.041 4.300 4.340 0.001 0.000 0.200 192 Q C 1.871 177.861 176.000 -0.016 0.000 0.964 192 Q CA 1.422 57.245 55.803 0.033 0.000 0.855 192 Q CB 0.066 28.822 28.738 0.031 0.000 0.918 192 Q HN 0.459 nan 8.270 nan 0.000 0.444 193 S N 0.236 115.908 115.700 -0.046 0.000 2.402 193 S HA -0.064 4.406 4.470 0.001 0.000 0.229 193 S C 1.742 176.234 174.600 -0.179 0.000 1.021 193 S CA 0.790 58.938 58.200 -0.087 0.000 0.974 193 S CB -0.029 63.125 63.200 -0.077 0.000 0.800 193 S HN 0.330 nan 8.310 nan 0.000 0.484 194 L N -1.045 119.991 121.223 -0.312 0.000 2.145 194 L HA 0.127 4.468 4.340 0.001 0.000 0.201 194 L C 1.189 177.651 176.870 -0.680 0.000 1.075 194 L CA 1.022 55.451 54.840 -0.686 0.000 0.773 194 L CB -0.152 41.181 42.059 -1.210 0.000 0.936 194 L HN 0.345 nan 8.230 nan 0.000 0.451 195 Y N -2.221 118.120 120.300 0.068 0.000 2.641 195 Y HA 0.207 4.758 4.550 0.001 0.000 0.248 195 Y C 1.248 177.170 175.900 0.037 0.000 1.170 195 Y CA -0.555 57.575 58.100 0.050 0.000 1.201 195 Y CB 0.467 38.806 38.460 -0.202 0.000 1.232 195 Y HN -0.003 nan 8.280 nan 0.000 0.537 196 Q N -0.229 119.645 119.800 0.124 0.000 1.868 196 Q HA -0.310 4.031 4.340 0.001 0.000 0.171 196 Q C -0.450 175.601 176.000 0.084 0.000 2.942 196 Q CA 2.079 57.939 55.803 0.096 0.000 0.184 196 Q CB -1.556 27.253 28.738 0.118 0.000 0.207 196 Q HN 0.594 nan 8.270 nan 0.000 0.359 197 N N 1.333 120.081 118.700 0.080 0.000 2.423 197 N HA 0.273 5.013 4.740 0.001 0.000 0.275 197 N C 0.823 176.359 175.510 0.043 0.000 1.283 197 N CA 0.757 53.834 53.050 0.046 0.000 0.932 197 N CB 0.598 39.086 38.487 0.002 0.000 1.185 197 N HN 0.488 nan 8.380 nan 0.000 0.483 198 A N 2.578 125.427 122.820 0.049 0.000 1.940 198 A HA -0.153 4.167 4.320 0.001 0.000 0.219 198 A C 0.555 178.165 177.584 0.044 0.000 1.176 198 A CA 1.247 53.314 52.037 0.051 0.000 0.631 198 A CB 0.076 19.103 19.000 0.045 0.000 0.814 198 A HN 0.551 nan 8.150 nan 0.000 0.446 199 D N -0.217 120.209 120.400 0.042 0.000 2.551 199 D HA 0.543 5.183 4.640 0.001 0.000 0.294 199 D C 0.050 176.388 176.300 0.063 0.000 1.201 199 D CA 0.260 54.290 54.000 0.049 0.000 0.941 199 D CB 0.626 41.458 40.800 0.053 0.000 0.995 199 D HN 0.403 nan 8.370 nan 0.000 0.502 200 A N 1.335 124.158 122.820 0.004 0.000 2.267 200 A HA 0.649 4.970 4.320 0.001 0.000 0.271 200 A C -0.430 177.181 177.584 0.046 0.000 1.131 200 A CA -0.180 51.817 52.037 -0.066 0.000 0.818 200 A CB 0.426 19.261 19.000 -0.276 0.000 1.118 200 A HN 0.456 nan 8.150 nan 0.000 0.501 201 Y N -4.049 116.191 120.300 -0.100 0.000 2.641 201 Y HA 0.626 5.177 4.550 0.001 0.000 0.333 201 Y C -1.438 174.444 175.900 -0.031 0.000 1.174 201 Y CA -1.389 56.684 58.100 -0.045 0.000 1.057 201 Y CB 0.680 39.128 38.460 -0.020 0.000 1.322 201 Y HN 0.488 nan 8.280 nan 0.000 0.457 202 V N 1.958 121.954 119.914 0.137 0.000 2.656 202 V HA 0.718 4.838 4.120 0.001 0.000 0.307 202 V C -0.787 175.522 176.094 0.359 0.000 1.051 202 V CA -0.564 61.804 62.300 0.113 0.000 0.893 202 V CB 1.734 33.626 31.823 0.116 0.000 0.999 202 V HN 0.870 nan 8.190 nan 0.000 0.426 203 S N 2.843 118.688 115.700 0.241 0.000 2.526 203 S HA 0.878 5.348 4.470 0.001 0.000 0.293 203 S C -1.248 173.352 174.600 0.000 0.000 1.092 203 S CA -0.420 57.882 58.200 0.171 0.000 0.980 203 S CB 1.721 65.044 63.200 0.205 0.000 1.048 203 S HN 0.519 nan 8.310 nan 0.000 0.483 204 V N 2.915 122.801 119.914 -0.046 0.000 2.686 204 V HA 0.874 4.995 4.120 0.001 0.000 0.306 204 V C 0.341 176.385 176.094 -0.085 0.000 1.065 204 V CA -0.395 61.712 62.300 -0.321 0.000 0.894 204 V CB 1.626 33.137 31.823 -0.521 0.000 1.004 204 V HN 1.024 nan 8.190 nan 0.000 0.424 205 G N 2.138 110.840 108.800 -0.164 0.000 2.706 205 G HA2 0.793 4.754 3.960 0.001 0.000 0.297 205 G HA3 0.793 4.754 3.960 0.001 0.000 0.297 205 G C -0.769 174.123 174.900 -0.013 0.000 1.403 205 G CA 0.153 45.248 45.100 -0.007 0.000 0.954 205 G HN 1.031 nan 8.290 nan 0.000 0.500 206 S N -0.709 115.030 115.700 0.064 0.000 2.998 206 S HA 0.628 5.098 4.470 0.001 0.000 0.321 206 S C 1.124 175.757 174.600 0.056 0.000 1.171 206 S CA 0.284 58.519 58.200 0.059 0.000 0.882 206 S CB 1.099 64.355 63.200 0.094 0.000 1.301 206 S HN 0.508 nan 8.310 nan 0.000 0.629 207 S N 0.469 116.202 115.700 0.054 0.000 2.423 207 S HA 0.107 4.577 4.470 0.001 0.000 0.231 207 S C 1.261 175.885 174.600 0.040 0.000 1.014 207 S CA 1.099 59.322 58.200 0.038 0.000 0.965 207 S CB -0.370 62.851 63.200 0.035 0.000 0.785 207 S HN 0.635 nan 8.310 nan 0.000 0.495 208 K N -1.354 119.087 120.400 0.069 0.000 2.474 208 K HA 0.206 4.527 4.320 0.001 0.000 0.204 208 K C -0.258 176.381 176.600 0.064 0.000 1.220 208 K CA -0.138 56.184 56.287 0.058 0.000 0.966 208 K CB 0.501 33.043 32.500 0.069 0.000 1.049 208 K HN 0.244 nan 8.250 nan 0.000 0.554 209 Y N 1.849 122.146 120.300 -0.005 0.000 2.310 209 Y HA 0.240 4.791 4.550 0.001 0.000 0.326 209 Y C -1.076 174.800 175.900 -0.040 0.000 1.151 209 Y CA -0.319 57.776 58.100 -0.010 0.000 1.195 209 Y CB 1.213 39.682 38.460 0.016 0.000 1.210 209 Y HN -0.067 nan 8.280 nan 0.000 0.483 210 D N 4.864 125.003 120.400 -0.436 0.000 2.333 210 D HA 0.256 4.896 4.640 0.001 0.000 0.225 210 D C -1.550 174.525 176.300 -0.375 0.000 1.345 210 D CA -0.438 53.418 54.000 -0.240 0.000 0.971 210 D CB 0.540 41.244 40.800 -0.160 0.000 1.451 210 D HN 0.682 nan 8.370 nan 0.000 0.561 211 R N 2.145 122.486 120.500 -0.265 0.000 2.740 211 R HA 0.652 4.993 4.340 0.001 0.000 0.273 211 R C -1.443 174.580 176.300 -0.461 0.000 0.998 211 R CA -0.899 54.962 56.100 -0.400 0.000 0.900 211 R CB 1.733 31.767 30.300 -0.444 0.000 1.223 211 R HN 0.343 nan 8.270 nan 0.000 0.466 212 R N 3.167 123.296 120.500 -0.619 0.000 2.621 212 R HA 0.431 4.771 4.340 0.001 0.000 0.292 212 R C -1.601 174.308 176.300 -0.653 0.000 0.969 212 R CA -0.434 55.397 56.100 -0.449 0.000 0.887 212 R CB 0.975 31.148 30.300 -0.211 0.000 1.180 212 R HN 0.393 nan 8.270 nan 0.000 0.450 213 F N 1.133 121.111 119.950 0.046 0.000 2.520 213 F HA 0.422 4.950 4.527 0.001 0.000 0.322 213 F C 0.082 175.920 175.800 0.065 0.000 1.103 213 F CA -0.689 57.337 58.000 0.043 0.000 0.926 213 F CB 2.546 41.548 39.000 0.003 0.000 1.154 213 F HN 0.259 nan 8.300 nan 0.000 0.453 214 T N 3.155 117.852 114.554 0.240 0.000 2.829 214 T HA 0.465 4.815 4.350 0.001 0.000 0.280 214 T C -2.733 172.076 174.700 0.181 0.000 0.999 214 T CA -1.694 60.504 62.100 0.164 0.000 0.983 214 T CB 1.781 70.717 68.868 0.114 0.000 0.968 214 T HN 0.153 nan 8.240 nan 0.000 0.446 215 P HA 0.214 nan 4.420 nan 0.000 0.271 215 P C -0.563 176.873 177.300 0.228 0.000 1.216 215 P CA -0.349 62.796 63.100 0.075 0.000 0.771 215 P CB 0.446 32.123 31.700 -0.037 0.000 0.864 216 E N 2.854 123.325 120.200 0.452 0.000 2.267 216 E HA 0.248 4.599 4.350 0.001 0.000 0.241 216 E C -0.491 176.198 176.600 0.147 0.000 0.950 216 E CA -0.665 55.850 56.400 0.193 0.000 0.776 216 E CB 0.366 30.085 29.700 0.032 0.000 1.207 216 E HN 0.312 nan 8.360 nan 0.000 0.436 217 I N 2.813 123.447 120.570 0.108 0.000 2.452 217 I HA 0.263 4.433 4.170 0.001 0.000 0.287 217 I C 0.261 176.416 176.117 0.063 0.000 1.079 217 I CA 0.488 61.839 61.300 0.085 0.000 1.387 217 I CB 0.756 38.802 38.000 0.076 0.000 1.404 217 I HN 0.522 nan 8.210 nan 0.000 0.522 218 A N 4.947 127.803 122.820 0.060 0.000 2.581 218 A HA 0.801 5.121 4.320 0.001 0.000 0.294 218 A C -1.326 176.287 177.584 0.049 0.000 1.035 218 A CA -0.529 51.536 52.037 0.046 0.000 0.684 218 A CB 0.431 19.450 19.000 0.032 0.000 1.282 218 A HN 0.817 nan 8.150 nan 0.000 0.417 219 A N 2.208 125.054 122.820 0.043 0.000 2.260 219 A HA 0.671 4.992 4.320 0.001 0.000 0.312 219 A C 0.444 178.048 177.584 0.034 0.000 1.321 219 A CA -0.532 51.532 52.037 0.044 0.000 0.928 219 A CB 0.043 19.067 19.000 0.040 0.000 1.158 219 A HN 0.840 nan 8.150 nan 0.000 0.542 220 R N 2.289 122.810 120.500 0.035 0.000 2.782 220 R HA 0.578 4.918 4.340 0.001 0.000 0.258 220 R C -2.981 173.334 176.300 0.024 0.000 1.055 220 R CA -2.253 53.862 56.100 0.026 0.000 1.065 220 R CB -0.643 29.671 30.300 0.023 0.000 1.172 220 R HN 0.293 nan 8.270 nan 0.000 0.510 221 P HA -0.017 nan 4.420 nan 0.000 0.262 221 P C -0.650 176.657 177.300 0.011 0.000 1.182 221 P CA 0.357 63.465 63.100 0.014 0.000 0.761 221 P CB 0.325 32.032 31.700 0.011 0.000 0.795 222 K N 1.847 122.253 120.400 0.009 0.000 2.451 222 K HA 0.224 4.545 4.320 0.001 0.000 0.280 222 K C -0.432 176.162 176.600 -0.010 0.000 1.020 222 K CA -0.088 56.199 56.287 -0.000 0.000 1.008 222 K CB 0.335 32.836 32.500 0.002 0.000 0.917 222 K HN 0.194 nan 8.250 nan 0.000 0.478 223 V N 4.793 124.691 119.914 -0.027 0.000 2.444 223 V HA 0.253 4.373 4.120 0.001 0.000 0.294 223 V C 0.273 176.332 176.094 -0.059 0.000 1.022 223 V CA -0.813 61.469 62.300 -0.030 0.000 0.850 223 V CB 1.307 33.118 31.823 -0.019 0.000 0.992 223 V HN 0.854 nan 8.190 nan 0.000 0.426 224 R N 3.544 124.020 120.500 -0.040 0.000 3.422 224 R HA -0.226 4.114 4.340 0.001 0.000 0.267 224 R C 1.242 177.508 176.300 -0.056 0.000 1.074 224 R CA 0.693 56.766 56.100 -0.045 0.000 0.718 224 R CB -1.718 28.548 30.300 -0.056 0.000 1.157 224 R HN 1.631 nan 8.270 nan 0.000 0.440 225 G N -0.952 107.827 108.800 -0.036 0.000 2.220 225 G HA2 -0.345 3.615 3.960 0.001 0.000 0.269 225 G HA3 -0.345 3.615 3.960 0.001 0.000 0.269 225 G C 0.049 174.931 174.900 -0.030 0.000 0.977 225 G CA 0.803 45.890 45.100 -0.022 0.000 0.634 225 G HN 0.369 nan 8.290 nan 0.000 0.539 226 Q N -0.431 119.316 119.800 -0.087 0.000 2.241 226 Q HA 0.747 5.088 4.340 0.001 0.000 0.254 226 Q C 0.889 176.875 176.000 -0.024 0.000 0.917 226 Q CA 0.111 55.857 55.803 -0.095 0.000 0.919 226 Q CB 1.622 30.121 28.738 -0.399 0.000 1.237 226 Q HN 0.586 nan 8.270 nan 0.000 0.434 227 A N 2.022 124.871 122.820 0.048 0.000 2.197 227 A HA 0.354 4.675 4.320 0.001 0.000 0.210 227 A C 0.956 178.599 177.584 0.098 0.000 1.180 227 A CA 0.655 52.728 52.037 0.061 0.000 0.846 227 A CB 0.221 19.259 19.000 0.063 0.000 0.884 227 A HN 0.653 nan 8.150 nan 0.000 0.487 228 G N -0.499 108.405 108.800 0.172 0.000 2.557 228 G HA2 0.544 4.504 3.960 0.001 0.000 0.292 228 G HA3 0.544 4.504 3.960 0.001 0.000 0.292 228 G C -0.265 174.798 174.900 0.273 0.000 1.237 228 G CA -0.528 44.705 45.100 0.222 0.000 0.978 228 G HN 0.179 nan 8.290 nan 0.000 0.498 229 R N -1.052 119.606 120.500 0.264 0.000 2.836 229 R HA 0.561 4.901 4.340 0.001 0.000 0.269 229 R C -1.128 175.344 176.300 0.285 0.000 1.010 229 R CA -0.883 55.395 56.100 0.295 0.000 0.930 229 R CB 2.048 32.412 30.300 0.107 0.000 1.218 229 R HN 0.572 nan 8.270 nan 0.000 0.473 230 M N 1.966 121.697 119.600 0.217 0.000 2.213 230 M HA 0.392 4.873 4.480 0.001 0.000 0.286 230 M C -1.518 174.543 176.300 -0.398 0.000 1.008 230 M CA -0.557 54.662 55.300 -0.135 0.000 0.937 230 M CB 1.613 34.001 32.600 -0.354 0.000 1.600 230 M HN 0.349 nan 8.290 nan 0.000 0.450 231 N N 3.593 122.067 118.700 -0.377 0.000 2.430 231 N HA 0.423 5.163 4.740 0.001 0.000 0.292 231 N C -1.839 173.142 175.510 -0.881 0.000 1.051 231 N CA -0.065 52.696 53.050 -0.482 0.000 0.917 231 N CB 1.137 39.523 38.487 -0.169 0.000 1.164 231 N HN 0.484 nan 8.380 nan 0.000 0.484 232 Y N 1.226 121.097 120.300 -0.715 0.000 2.387 232 Y HA 0.450 5.001 4.550 0.001 0.000 0.336 232 Y C -0.337 174.828 175.900 -1.225 0.000 1.067 232 Y CA -0.584 56.957 58.100 -0.932 0.000 1.114 232 Y CB 0.946 38.668 38.460 -1.231 0.000 1.208 232 Y HN 0.398 nan 8.280 nan 0.000 0.458 233 Y N 1.219 121.030 120.300 -0.814 0.000 2.634 233 Y HA 0.574 5.125 4.550 0.001 0.000 0.340 233 Y C -0.641 174.773 175.900 -0.811 0.000 1.058 233 Y CA -1.756 55.791 58.100 -0.923 0.000 1.081 233 Y CB 2.096 39.619 38.460 -1.561 0.000 1.295 233 Y HN 0.703 nan 8.280 nan 0.000 0.487 234 W N -0.659 120.338 121.300 -0.505 0.000 3.005 234 W HA 0.706 5.366 4.660 0.001 0.000 0.343 234 W C -2.079 174.477 176.519 0.061 0.000 1.243 234 W CA -0.959 56.304 57.345 -0.136 0.000 1.186 234 W CB 1.459 30.942 29.460 0.038 0.000 1.453 234 W HN 0.656 nan 8.180 nan 0.000 0.575 235 T N 0.929 115.683 114.554 0.333 0.000 2.830 235 T HA 0.507 4.857 4.350 0.001 0.000 0.322 235 T C -1.944 172.982 174.700 0.377 0.000 1.501 235 T CA -0.646 61.520 62.100 0.110 0.000 1.036 235 T CB 1.327 70.133 68.868 -0.103 0.000 1.379 235 T HN 0.470 nan 8.240 nan 0.000 0.493 236 L N 3.748 125.169 121.223 0.330 0.000 2.277 236 L HA 0.533 4.874 4.340 0.001 0.000 0.284 236 L C -0.399 176.611 176.870 0.233 0.000 1.028 236 L CA -0.949 54.086 54.840 0.323 0.000 0.835 236 L CB 1.235 43.495 42.059 0.334 0.000 1.215 236 L HN 0.475 nan 8.230 nan 0.000 0.425 237 L N 4.259 125.618 121.223 0.228 0.000 2.361 237 L HA 0.209 4.549 4.340 0.001 0.000 0.278 237 L C 0.388 177.361 176.870 0.170 0.000 1.113 237 L CA 0.292 55.247 54.840 0.192 0.000 0.849 237 L CB 0.471 42.665 42.059 0.225 0.000 1.155 237 L HN 0.475 nan 8.230 nan 0.000 0.452 238 E N 6.253 126.533 120.200 0.133 0.000 2.404 238 E HA 0.149 4.499 4.350 0.001 0.000 0.261 238 E C -2.209 174.442 176.600 0.086 0.000 1.074 238 E CA -1.586 54.879 56.400 0.108 0.000 0.917 238 E CB 0.069 29.822 29.700 0.088 0.000 0.965 238 E HN 0.516 nan 8.360 nan 0.000 0.433 239 P HA -0.083 nan 4.420 nan 0.000 0.262 239 P C 0.569 177.883 177.300 0.023 0.000 1.182 239 P CA 1.178 64.307 63.100 0.048 0.000 0.761 239 P CB 0.415 32.141 31.700 0.042 0.000 0.795 240 G N 1.644 110.441 108.800 -0.004 0.000 2.234 240 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 240 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 240 G C 0.349 175.233 174.900 -0.025 0.000 0.987 240 G CA 0.305 45.390 45.100 -0.024 0.000 0.625 240 G HN 0.616 nan 8.290 nan 0.000 0.532 241 D N 0.328 120.727 120.400 -0.001 0.000 2.383 241 D HA 0.648 5.289 4.640 0.001 0.000 0.248 241 D C 0.279 176.572 176.300 -0.012 0.000 1.170 241 D CA 0.449 54.454 54.000 0.008 0.000 0.977 241 D CB 0.926 41.752 40.800 0.043 0.000 1.120 241 D HN 0.042 nan 8.370 nan 0.000 0.481 242 T N 1.250 115.806 114.554 0.003 0.000 2.841 242 T HA 0.492 4.843 4.350 0.001 0.000 0.283 242 T C -0.436 174.294 174.700 0.050 0.000 1.000 242 T CA -0.537 61.566 62.100 0.005 0.000 0.977 242 T CB 0.806 69.670 68.868 -0.007 0.000 0.979 242 T HN 0.310 nan 8.240 nan 0.000 0.446 243 I N 2.257 122.889 120.570 0.104 0.000 2.433 243 I HA 0.552 4.722 4.170 0.001 0.000 0.292 243 I C -0.811 175.378 176.117 0.119 0.000 1.001 243 I CA -0.260 61.084 61.300 0.074 0.000 1.119 243 I CB 1.494 39.562 38.000 0.115 0.000 1.289 243 I HN 0.518 nan 8.210 nan 0.000 0.438 244 T N 7.226 121.763 114.554 -0.029 0.000 2.812 244 T HA 0.499 4.849 4.350 0.001 0.000 0.282 244 T C -0.897 173.717 174.700 -0.143 0.000 0.990 244 T CA -0.166 61.952 62.100 0.029 0.000 0.960 244 T CB 0.718 69.598 68.868 0.019 0.000 0.948 244 T HN 0.212 nan 8.240 nan 0.000 0.438 245 F N 2.199 122.140 119.950 -0.016 0.000 2.427 245 F HA 0.494 5.021 4.527 0.001 0.000 0.346 245 F C 0.692 176.468 175.800 -0.040 0.000 1.120 245 F CA -0.869 57.086 58.000 -0.075 0.000 1.033 245 F CB 1.385 40.326 39.000 -0.099 0.000 1.126 245 F HN 0.469 nan 8.300 nan 0.000 0.462 246 E N 2.381 122.641 120.200 0.099 0.000 2.222 246 E HA 0.846 5.196 4.350 0.001 0.000 0.267 246 E C -1.564 175.013 176.600 -0.038 0.000 0.884 246 E CA -0.836 55.609 56.400 0.075 0.000 0.764 246 E CB 1.861 31.640 29.700 0.133 0.000 1.169 246 E HN 0.755 nan 8.360 nan 0.000 0.413 247 A N 1.873 124.607 122.820 -0.143 0.000 2.594 247 A HA 0.419 4.740 4.320 0.001 0.000 0.296 247 A C -0.398 177.021 177.584 -0.274 0.000 1.056 247 A CA -0.396 51.431 52.037 -0.350 0.000 0.693 247 A CB 1.519 20.404 19.000 -0.193 0.000 1.278 247 A HN 0.602 nan 8.150 nan 0.000 0.408 248 T N -1.458 112.783 114.554 -0.521 0.000 3.296 248 T HA 0.605 4.956 4.350 0.001 0.000 0.285 248 T C 0.590 174.808 174.700 -0.803 0.000 1.014 248 T CA 0.490 62.399 62.100 -0.319 0.000 0.920 248 T CB -0.222 68.507 68.868 -0.232 0.000 1.143 248 T HN 2.561 nan 8.240 nan 0.000 0.522 249 G N 1.146 109.262 108.800 -1.139 0.000 2.333 249 G HA2 0.234 4.194 3.960 0.001 0.000 0.330 249 G HA3 0.234 4.194 3.960 0.001 0.000 0.330 249 G C -0.233 174.067 174.900 -1.000 0.000 1.465 249 G CA -0.353 43.846 45.100 -1.501 0.000 0.996 249 G HN 0.118 nan 8.290 nan 0.000 0.655 250 N N -2.322 115.473 118.700 -1.507 0.000 2.863 250 N HA -0.207 4.534 4.740 0.001 0.000 0.245 250 N C 0.414 175.635 175.510 -0.482 0.000 1.001 250 N CA 1.311 53.731 53.050 -1.051 0.000 0.901 250 N CB -0.614 37.425 38.487 -0.746 0.000 1.124 250 N HN 1.041 nan 8.380 nan 0.000 0.582 251 L N 1.691 122.718 121.223 -0.327 0.000 2.290 251 L HA 0.361 4.701 4.340 0.001 0.000 0.284 251 L C -0.073 176.697 176.870 -0.166 0.000 1.078 251 L CA -0.326 54.394 54.840 -0.200 0.000 0.815 251 L CB 1.542 43.494 42.059 -0.178 0.000 1.162 251 L HN -0.064 nan 8.230 nan 0.000 0.435 252 V N 6.889 126.716 119.914 -0.145 0.000 2.270 252 V HA 0.521 4.642 4.120 0.001 0.000 0.263 252 V C 0.859 176.932 176.094 -0.036 0.000 1.066 252 V CA -0.341 61.890 62.300 -0.114 0.000 0.857 252 V CB 0.138 31.867 31.823 -0.157 0.000 1.099 252 V HN 1.011 nan 8.190 nan 0.000 0.476 253 A N 7.495 130.216 122.820 -0.165 0.000 2.466 253 A HA 0.501 4.822 4.320 0.001 0.000 0.238 253 A C -2.328 175.242 177.584 -0.023 0.000 1.074 253 A CA -0.802 51.103 52.037 -0.220 0.000 0.774 253 A CB -0.122 18.572 19.000 -0.510 0.000 1.015 253 A HN 0.575 nan 8.150 nan 0.000 0.498 254 P HA 0.239 nan 4.420 nan 0.000 0.271 254 P C 0.405 177.752 177.300 0.079 0.000 1.216 254 P CA -0.065 63.051 63.100 0.025 0.000 0.776 254 P CB 0.876 32.520 31.700 -0.092 0.000 0.881 255 R N 1.817 122.306 120.500 -0.019 0.000 2.302 255 R HA 0.189 4.530 4.340 0.001 0.000 0.187 255 R C -0.258 175.746 176.300 -0.493 0.000 0.904 255 R CA 0.340 56.378 56.100 -0.103 0.000 1.105 255 R CB 0.364 30.698 30.300 0.056 0.000 1.239 255 R HN 0.384 nan 8.270 nan 0.000 0.620 256 Y N -0.311 119.788 120.300 -0.335 0.000 2.524 256 Y HA 0.717 5.267 4.550 0.001 0.000 0.344 256 Y C -0.187 175.225 175.900 -0.813 0.000 1.012 256 Y CA -0.646 57.084 58.100 -0.617 0.000 1.068 256 Y CB 2.346 40.468 38.460 -0.565 0.000 1.249 256 Y HN 0.161 nan 8.280 nan 0.000 0.468 257 A N 1.529 123.692 122.820 -1.096 0.000 2.569 257 A HA 0.892 5.212 4.320 0.001 0.000 0.290 257 A C -2.177 174.709 177.584 -1.163 0.000 1.136 257 A CA -0.695 50.751 52.037 -0.985 0.000 0.710 257 A CB 1.078 19.541 19.000 -0.895 0.000 1.303 257 A HN 0.498 nan 8.150 nan 0.000 0.413 258 F N -0.112 119.671 119.950 -0.278 0.000 2.529 258 F HA 0.656 5.184 4.527 0.001 0.000 0.320 258 F C 0.560 176.429 175.800 0.115 0.000 1.118 258 F CA -0.631 57.247 58.000 -0.204 0.000 0.915 258 F CB 2.243 40.894 39.000 -0.582 0.000 1.161 258 F HN 0.680 nan 8.300 nan 0.000 0.445 259 A N 5.036 128.086 122.820 0.383 0.000 2.316 259 A HA 0.679 5.000 4.320 0.001 0.000 0.311 259 A C -0.512 177.267 177.584 0.324 0.000 1.339 259 A CA -0.499 51.722 52.037 0.306 0.000 0.960 259 A CB -0.220 18.890 19.000 0.182 0.000 1.152 259 A HN 0.798 nan 8.150 nan 0.000 0.547 260 L N 2.870 124.269 121.223 0.293 0.000 2.349 260 L HA 0.288 4.629 4.340 0.001 0.000 0.275 260 L C -0.137 176.848 176.870 0.191 0.000 1.115 260 L CA -0.562 54.452 54.840 0.290 0.000 0.820 260 L CB 0.622 42.834 42.059 0.255 0.000 1.135 260 L HN 0.589 nan 8.230 nan 0.000 0.445 261 N N 3.279 122.070 118.700 0.151 0.000 2.476 261 N HA 0.288 5.029 4.740 0.001 0.000 0.257 261 N C -0.543 174.993 175.510 0.044 0.000 0.970 261 N CA -0.712 52.378 53.050 0.068 0.000 0.938 261 N CB 1.599 40.091 38.487 0.009 0.000 1.144 261 N HN 0.382 nan 8.380 nan 0.000 0.500 262 R N 0.574 121.105 120.500 0.052 0.000 2.543 262 R HA 0.422 4.763 4.340 0.001 0.000 0.277 262 R C 0.769 177.077 176.300 0.013 0.000 1.074 262 R CA -0.210 55.918 56.100 0.047 0.000 1.076 262 R CB 0.474 30.808 30.300 0.055 0.000 0.993 262 R HN 0.744 nan 8.270 nan 0.000 0.459 263 G N 1.016 109.823 108.800 0.012 0.000 3.982 263 G HA2 0.038 3.999 3.960 0.001 0.000 0.274 263 G HA3 0.038 3.999 3.960 0.001 0.000 0.274 263 G C -0.150 174.758 174.900 0.012 0.000 1.847 263 G CA -0.418 44.678 45.100 -0.007 0.000 0.608 263 G HN 0.624 nan 8.290 nan 0.000 0.407 264 S N -0.119 115.594 115.700 0.022 0.000 2.553 264 S HA 0.425 4.895 4.470 0.001 0.000 0.271 264 S C 1.547 176.160 174.600 0.021 0.000 1.362 264 S CA 1.152 59.368 58.200 0.027 0.000 1.010 264 S CB 1.314 64.529 63.200 0.024 0.000 0.865 264 S HN 2.265 nan 8.310 nan 0.000 0.543 265 G N -0.559 108.254 108.800 0.022 0.000 2.159 265 G HA2 -0.190 3.771 3.960 0.001 0.000 0.227 265 G HA3 -0.190 3.771 3.960 0.001 0.000 0.227 265 G C 0.097 175.014 174.900 0.028 0.000 0.986 265 G CA 0.315 45.424 45.100 0.015 0.000 0.651 265 G HN 1.277 nan 8.290 nan 0.000 0.523 266 S N -1.080 114.651 115.700 0.052 0.000 2.759 266 S HA 0.986 5.456 4.470 0.001 0.000 0.310 266 S C 0.382 175.037 174.600 0.091 0.000 1.123 266 S CA 0.758 59.017 58.200 0.100 0.000 0.959 266 S CB 1.891 65.174 63.200 0.138 0.000 1.172 266 S HN 1.958 nan 8.310 nan 0.000 0.539 267 G N 0.064 108.942 108.800 0.130 0.000 2.430 267 G HA2 0.475 4.436 3.960 0.001 0.000 0.300 267 G HA3 0.475 4.436 3.960 0.001 0.000 0.300 267 G C -2.085 172.855 174.900 0.066 0.000 1.330 267 G CA -0.705 44.437 45.100 0.070 0.000 0.813 267 G HN 0.732 nan 8.290 nan 0.000 0.487 268 I N 1.215 121.783 120.570 -0.003 0.000 2.436 268 I HA 0.544 4.714 4.170 0.001 0.000 0.289 268 I C 0.016 176.098 176.117 -0.058 0.000 1.010 268 I CA -0.842 60.433 61.300 -0.043 0.000 1.098 268 I CB 1.752 39.700 38.000 -0.087 0.000 1.266 268 I HN 0.651 nan 8.210 nan 0.000 0.434 269 I N 1.536 122.075 120.570 -0.052 0.000 3.108 269 I HA 0.666 4.837 4.170 0.001 0.000 0.312 269 I C -0.760 175.303 176.117 -0.090 0.000 1.095 269 I CA -0.505 60.739 61.300 -0.093 0.000 1.000 269 I CB 2.536 40.454 38.000 -0.136 0.000 1.229 269 I HN 0.282 nan 8.210 nan 0.000 0.454 270 T N 2.405 116.895 114.554 -0.107 0.000 2.809 270 T HA 0.521 4.872 4.350 0.001 0.000 0.296 270 T C -0.515 174.130 174.700 -0.092 0.000 1.015 270 T CA -0.451 61.599 62.100 -0.083 0.000 0.954 270 T CB 0.812 69.643 68.868 -0.062 0.000 0.950 270 T HN 0.696 nan 8.240 nan 0.000 0.450 271 S N 1.580 117.239 115.700 -0.069 0.000 2.564 271 S HA 0.452 4.923 4.470 0.001 0.000 0.274 271 S C -0.766 173.820 174.600 -0.023 0.000 1.124 271 S CA -0.725 57.443 58.200 -0.055 0.000 0.869 271 S CB 1.572 64.732 63.200 -0.067 0.000 1.105 271 S HN 0.573 nan 8.310 nan 0.000 0.472 272 D N 1.644 122.045 120.400 0.002 0.000 2.469 272 D HA 0.288 4.929 4.640 0.001 0.000 0.215 272 D C 0.541 176.851 176.300 0.016 0.000 1.154 272 D CA 0.065 54.069 54.000 0.007 0.000 0.832 272 D CB 0.998 41.807 40.800 0.015 0.000 1.008 272 D HN 0.612 nan 8.370 nan 0.000 0.506 273 A N 2.575 125.407 122.820 0.020 0.000 2.407 273 A HA 0.413 4.734 4.320 0.001 0.000 0.248 273 A C -2.208 175.391 177.584 0.025 0.000 1.082 273 A CA -0.785 51.269 52.037 0.029 0.000 0.785 273 A CB 0.122 19.139 19.000 0.029 0.000 1.020 273 A HN -0.083 nan 8.150 nan 0.000 0.489 274 P HA 0.308 nan 4.420 nan 0.000 0.284 274 P C -0.445 176.894 177.300 0.065 0.000 1.253 274 P CA -0.259 62.865 63.100 0.040 0.000 0.800 274 P CB 1.095 32.822 31.700 0.045 0.000 0.961 275 V N 4.041 123.987 119.914 0.054 0.000 2.811 275 V HA 0.115 4.235 4.120 0.001 0.000 0.302 275 V C 0.689 176.863 176.094 0.133 0.000 1.063 275 V CA 0.489 62.827 62.300 0.064 0.000 1.088 275 V CB -0.203 31.621 31.823 0.002 0.000 0.982 275 V HN 0.703 nan 8.190 nan 0.000 0.485 276 H N 2.277 121.353 119.070 0.010 0.000 3.016 276 H HA 0.234 4.791 4.556 0.001 0.000 0.362 276 H C -1.148 174.187 175.328 0.010 0.000 1.233 276 H CA -0.766 55.289 56.048 0.011 0.000 1.124 276 H CB 2.172 31.947 29.762 0.021 0.000 1.850 276 H HN 0.708 nan 8.280 nan 0.000 0.549 277 D N 2.554 122.673 120.400 -0.468 0.000 2.441 277 D HA 0.193 4.833 4.640 0.001 0.000 0.243 277 D C -0.522 175.740 176.300 -0.062 0.000 1.257 277 D CA 0.241 54.099 54.000 -0.236 0.000 1.027 277 D CB -0.972 39.662 40.800 -0.277 0.000 1.084 277 D HN 0.546 nan 8.370 nan 0.000 0.514 278 c N 3.163 121.800 118.600 0.062 0.000 3.285 278 c HA 0.608 5.179 4.570 0.001 0.000 0.325 278 c C -1.788 172.352 174.090 0.083 0.000 1.304 278 c CA -0.766 55.636 56.329 0.121 0.000 1.319 278 c CB 1.540 44.197 42.510 0.246 0.000 1.640 278 c HN 0.514 nan 8.230 nan 0.000 0.477 279 D N 1.816 122.258 120.400 0.069 0.000 2.457 279 D HA 0.655 5.296 4.640 0.001 0.000 0.240 279 D C -0.750 175.581 176.300 0.052 0.000 1.041 279 D CA 0.111 54.144 54.000 0.055 0.000 0.861 279 D CB 2.297 43.120 40.800 0.038 0.000 1.394 279 D HN 0.776 nan 8.370 nan 0.000 0.473 280 T N -0.229 114.354 114.554 0.047 0.000 2.821 280 T HA 0.241 4.591 4.350 0.001 0.000 0.306 280 T C -0.116 174.597 174.700 0.021 0.000 1.313 280 T CA -0.508 61.612 62.100 0.033 0.000 1.012 280 T CB 1.782 70.669 68.868 0.031 0.000 1.298 280 T HN 0.224 nan 8.240 nan 0.000 0.502 281 K N 0.237 120.643 120.400 0.009 0.000 2.354 281 K HA 0.302 4.623 4.320 0.001 0.000 0.194 281 K C 0.174 176.764 176.600 -0.016 0.000 1.045 281 K CA 0.035 56.322 56.287 -0.000 0.000 1.026 281 K CB 0.510 33.010 32.500 -0.001 0.000 0.866 281 K HN 0.468 nan 8.250 nan 0.000 0.530 282 c N 1.327 119.915 118.600 -0.021 0.000 2.481 282 c HA 0.453 5.024 4.570 0.001 0.000 0.324 282 c C -1.614 172.432 174.090 -0.072 0.000 1.170 282 c CA -0.534 55.768 56.329 -0.045 0.000 1.361 282 c CB 1.102 43.598 42.510 -0.024 0.000 1.977 282 c HN 0.281 nan 8.230 nan 0.000 0.459 283 Q N 2.940 122.653 119.800 -0.146 0.000 2.356 283 Q HA 0.761 5.102 4.340 0.001 0.000 0.270 283 Q C -0.253 175.584 176.000 -0.272 0.000 1.058 283 Q CA 0.023 55.694 55.803 -0.219 0.000 0.802 283 Q CB 2.077 30.584 28.738 -0.384 0.000 1.303 283 Q HN 0.944 nan 8.270 nan 0.000 0.444 284 T N 0.072 114.471 114.554 -0.259 0.000 2.916 284 T HA 0.608 4.959 4.350 0.001 0.000 0.292 284 T C -2.154 172.301 174.700 -0.409 0.000 1.064 284 T CA -2.119 59.773 62.100 -0.347 0.000 1.011 284 T CB 1.528 70.233 68.868 -0.271 0.000 1.152 284 T HN 0.398 nan 8.240 nan 0.000 0.510 285 P HA 0.031 nan 4.420 nan 0.000 0.225 285 P C 0.746 177.853 177.300 -0.321 0.000 1.148 285 P CA 1.087 63.880 63.100 -0.511 0.000 0.779 285 P CB -0.094 31.150 31.700 -0.760 0.000 0.780 286 H N -2.425 116.450 119.070 -0.324 0.000 2.553 286 H HA 0.355 4.912 4.556 0.001 0.000 0.276 286 H C 1.077 176.125 175.328 -0.466 0.000 0.979 286 H CA 0.047 55.883 56.048 -0.354 0.000 1.268 286 H CB 0.523 30.014 29.762 -0.452 0.000 1.450 286 H HN 0.120 nan 8.280 nan 0.000 0.527 287 G N -0.409 108.211 108.800 -0.301 0.000 2.321 287 G HA2 0.389 4.349 3.960 0.001 0.000 0.298 287 G HA3 0.389 4.349 3.960 0.001 0.000 0.298 287 G C -1.652 173.207 174.900 -0.069 0.000 1.385 287 G CA -0.452 44.574 45.100 -0.124 0.000 0.856 287 G HN 0.287 nan 8.290 nan 0.000 0.584 288 A N -0.275 122.564 122.820 0.032 0.000 2.331 288 A HA 0.766 5.087 4.320 0.001 0.000 0.283 288 A C 0.192 177.820 177.584 0.074 0.000 1.142 288 A CA -0.322 51.731 52.037 0.027 0.000 0.812 288 A CB 0.179 19.200 19.000 0.035 0.000 1.074 288 A HN 0.758 nan 8.150 nan 0.000 0.497 289 I N 1.897 122.496 120.570 0.047 0.000 2.437 289 I HA 0.263 4.434 4.170 0.001 0.000 0.298 289 I C -0.055 176.087 176.117 0.041 0.000 0.984 289 I CA -0.449 60.890 61.300 0.065 0.000 1.214 289 I CB 1.732 39.767 38.000 0.059 0.000 1.365 289 I HN 0.731 nan 8.210 nan 0.000 0.469 290 N N 4.453 123.178 118.700 0.042 0.000 2.690 290 N HA 0.362 5.103 4.740 0.001 0.000 0.255 290 N C -1.260 174.265 175.510 0.026 0.000 1.195 290 N CA -0.263 52.804 53.050 0.029 0.000 0.790 290 N CB 0.931 39.434 38.487 0.028 0.000 1.216 290 N HN 0.724 nan 8.380 nan 0.000 0.528 291 S N 0.373 116.086 115.700 0.022 0.000 2.615 291 S HA 0.493 4.964 4.470 0.001 0.000 0.269 291 S C -0.445 174.161 174.600 0.010 0.000 1.161 291 S CA -0.626 57.586 58.200 0.020 0.000 0.817 291 S CB 1.094 64.312 63.200 0.030 0.000 1.131 291 S HN 0.043 nan 8.310 nan 0.000 0.467 292 S N 0.359 116.064 115.700 0.008 0.000 2.578 292 S HA 0.376 4.846 4.470 0.001 0.000 0.231 292 S C 0.326 174.921 174.600 -0.008 0.000 0.994 292 S CA -0.516 57.682 58.200 -0.003 0.000 0.956 292 S CB -0.421 62.779 63.200 -0.001 0.000 0.870 292 S HN 0.552 nan 8.310 nan 0.000 0.494 293 L N 3.028 124.255 121.223 0.006 0.000 2.452 293 L HA 0.207 4.548 4.340 0.001 0.000 0.267 293 L C -1.111 175.736 176.870 -0.039 0.000 1.188 293 L CA -1.378 53.471 54.840 0.015 0.000 0.821 293 L CB 0.051 42.144 42.059 0.057 0.000 1.102 293 L HN -0.021 nan 8.230 nan 0.000 0.470 294 P HA -0.023 nan 4.420 nan 0.000 0.231 294 P C -0.145 176.776 177.300 -0.632 0.000 1.168 294 P CA 1.025 63.892 63.100 -0.388 0.000 0.779 294 P CB 0.285 31.681 31.700 -0.506 0.000 0.844 295 F N 0.182 120.136 119.950 0.007 0.000 2.593 295 F HA 0.523 5.051 4.527 0.001 0.000 0.320 295 F C 0.177 175.989 175.800 0.020 0.000 1.060 295 F CA -0.898 57.103 58.000 0.002 0.000 0.940 295 F CB 1.725 40.710 39.000 -0.025 0.000 1.268 295 F HN -0.265 nan 8.300 nan 0.000 0.475 296 Q N 0.077 120.020 119.800 0.239 0.000 2.391 296 Q HA 0.424 4.764 4.340 0.001 0.000 0.279 296 Q C -1.335 174.779 176.000 0.190 0.000 1.028 296 Q CA -0.934 54.985 55.803 0.194 0.000 0.836 296 Q CB 1.654 30.505 28.738 0.188 0.000 1.414 296 Q HN 0.499 nan 8.270 nan 0.000 0.397 297 N N 1.979 120.791 118.700 0.186 0.000 2.291 297 N HA 0.154 4.895 4.740 0.001 0.000 0.244 297 N C -0.107 175.642 175.510 0.398 0.000 1.216 297 N CA -0.164 53.001 53.050 0.191 0.000 0.879 297 N CB 0.282 38.793 38.487 0.040 0.000 1.167 297 N HN 0.586 nan 8.380 nan 0.000 0.515 298 I N 0.044 120.843 120.570 0.381 0.000 2.162 298 I HA -0.013 4.158 4.170 0.001 0.000 0.238 298 I C 0.419 176.715 176.117 0.299 0.000 1.076 298 I CA 1.431 62.934 61.300 0.338 0.000 1.353 298 I CB -0.956 37.206 38.000 0.270 0.000 1.063 298 I HN 0.373 nan 8.210 nan 0.000 0.408 299 H N 0.256 119.312 119.070 -0.023 0.000 3.121 299 H HA 0.167 4.724 4.556 0.001 0.000 0.337 299 H C -2.223 172.597 175.328 -0.846 0.000 1.198 299 H CA -0.891 54.881 56.048 -0.460 0.000 1.274 299 H CB 2.811 32.328 29.762 -0.408 0.000 1.954 299 H HN -0.219 nan 8.280 nan 0.000 0.531 300 P HA -0.051 nan 4.420 nan 0.000 0.222 300 P C 0.319 177.528 177.300 -0.151 0.000 1.153 300 P CA 0.332 62.981 63.100 -0.752 0.000 0.798 300 P CB 0.832 32.146 31.700 -0.643 0.000 0.796 301 V N 0.827 120.794 119.914 0.089 0.000 2.488 301 V HA 0.253 4.374 4.120 0.001 0.000 0.277 301 V C 0.567 176.560 176.094 -0.169 0.000 1.046 301 V CA 0.676 62.932 62.300 -0.073 0.000 0.986 301 V CB 0.751 32.465 31.823 -0.182 0.000 0.989 301 V HN 0.061 nan 8.190 nan 0.000 0.475 302 T N 5.861 120.331 114.554 -0.141 0.000 2.900 302 T HA 0.723 5.073 4.350 0.001 0.000 0.303 302 T C -0.889 173.717 174.700 -0.156 0.000 1.142 302 T CA -0.342 61.670 62.100 -0.146 0.000 1.007 302 T CB 1.574 70.398 68.868 -0.073 0.000 1.156 302 T HN 0.422 nan 8.240 nan 0.000 0.490 303 I N 1.898 122.355 120.570 -0.188 0.000 2.571 303 I HA 0.608 4.779 4.170 0.001 0.000 0.289 303 I C 0.449 176.484 176.117 -0.137 0.000 1.115 303 I CA -0.330 60.861 61.300 -0.180 0.000 1.045 303 I CB 1.764 39.571 38.000 -0.321 0.000 1.238 303 I HN 0.970 nan 8.210 nan 0.000 0.424 304 G N 5.210 113.964 108.800 -0.076 0.000 2.428 304 G HA2 -0.108 3.853 3.960 0.001 0.000 0.202 304 G HA3 -0.108 3.853 3.960 0.001 0.000 0.202 304 G C -0.939 173.938 174.900 -0.038 0.000 1.247 304 G CA -0.795 44.276 45.100 -0.048 0.000 1.020 304 G HN 0.516 nan 8.290 nan 0.000 0.529 305 E N 0.344 120.526 120.200 -0.029 0.000 2.089 305 E HA 0.524 4.874 4.350 0.001 0.000 0.284 305 E C -0.322 176.262 176.600 -0.026 0.000 1.023 305 E CA 0.074 56.459 56.400 -0.025 0.000 0.819 305 E CB 0.838 30.527 29.700 -0.019 0.000 1.076 305 E HN 0.686 nan 8.360 nan 0.000 0.396 306 c N 3.676 122.260 118.600 -0.027 0.000 2.994 306 c HA 0.511 5.081 4.570 0.001 0.000 0.304 306 c C -2.225 171.851 174.090 -0.023 0.000 1.273 306 c CA -1.468 54.850 56.329 -0.019 0.000 1.537 306 c CB 1.634 44.135 42.510 -0.015 0.000 2.001 306 c HN 0.568 nan 8.230 nan 0.000 0.471 307 P HA 0.291 nan 4.420 nan 0.000 0.274 307 P C -0.877 176.414 177.300 -0.014 0.000 1.231 307 P CA -0.340 62.732 63.100 -0.046 0.000 0.790 307 P CB 0.496 32.194 31.700 -0.003 0.000 0.951 308 K N 2.050 122.394 120.400 -0.094 0.000 2.412 308 K HA 0.040 4.360 4.320 0.001 0.000 0.281 308 K C -0.928 175.776 176.600 0.173 0.000 1.027 308 K CA -0.027 56.268 56.287 0.012 0.000 0.989 308 K CB -0.503 31.952 32.500 -0.075 0.000 0.935 308 K HN 0.323 nan 8.250 nan 0.000 0.475 309 Y N 4.399 124.751 120.300 0.087 0.000 2.377 309 Y HA 0.399 4.950 4.550 0.001 0.000 0.330 309 Y C -0.650 175.326 175.900 0.127 0.000 1.108 309 Y CA -0.092 58.068 58.100 0.100 0.000 1.308 309 Y CB 0.637 39.132 38.460 0.058 0.000 1.216 309 Y HN 0.342 nan 8.280 nan 0.000 0.518 310 V N 6.936 126.414 119.914 -0.726 0.000 3.049 310 V HA 0.336 4.456 4.120 0.001 0.000 0.309 310 V C -0.137 175.499 176.094 -0.764 0.000 1.148 310 V CA -1.009 60.944 62.300 -0.577 0.000 0.990 310 V CB 2.426 34.113 31.823 -0.228 0.000 1.039 310 V HN 0.872 nan 8.190 nan 0.000 0.430 311 K N 1.982 122.106 120.400 -0.461 0.000 2.487 311 K HA 0.213 4.533 4.320 0.001 0.000 0.192 311 K C 0.620 177.116 176.600 -0.174 0.000 1.027 311 K CA 0.076 56.200 56.287 -0.273 0.000 1.054 311 K CB 0.147 32.564 32.500 -0.138 0.000 0.824 311 K HN 0.597 nan 8.250 nan 0.000 0.510 312 S N 0.648 116.229 115.700 -0.198 0.000 2.568 312 S HA -0.035 4.436 4.470 0.001 0.000 0.282 312 S C 1.153 175.694 174.600 -0.098 0.000 1.338 312 S CA 0.000 58.111 58.200 -0.149 0.000 1.045 312 S CB 1.329 64.411 63.200 -0.197 0.000 0.873 312 S HN 0.144 nan 8.310 nan 0.000 0.516 313 T N 1.268 115.779 114.554 -0.071 0.000 3.040 313 T HA 0.175 4.526 4.350 0.001 0.000 0.252 313 T C 0.296 174.972 174.700 -0.040 0.000 1.064 313 T CA 0.522 62.597 62.100 -0.041 0.000 1.110 313 T CB -0.050 68.799 68.868 -0.031 0.000 0.921 313 T HN 0.525 nan 8.240 nan 0.000 0.480 314 K N 0.854 121.219 120.400 -0.059 0.000 2.550 314 K HA 0.466 4.786 4.320 0.001 0.000 0.252 314 K C -2.088 174.464 176.600 -0.080 0.000 0.943 314 K CA -0.582 55.673 56.287 -0.053 0.000 0.806 314 K CB 1.301 33.778 32.500 -0.040 0.000 1.289 314 K HN 0.069 nan 8.250 nan 0.000 0.435 315 L N 4.802 125.981 121.223 -0.073 0.000 2.514 315 L HA 0.406 4.747 4.340 0.001 0.000 0.257 315 L C -0.902 175.943 176.870 -0.042 0.000 1.101 315 L CA -0.490 54.291 54.840 -0.098 0.000 0.911 315 L CB 1.542 43.492 42.059 -0.182 0.000 1.162 315 L HN 0.553 nan 8.230 nan 0.000 0.477 316 R N 3.123 123.604 120.500 -0.032 0.000 2.437 316 R HA 0.607 4.948 4.340 0.001 0.000 0.310 316 R C -1.010 175.286 176.300 -0.006 0.000 0.955 316 R CA -0.541 55.554 56.100 -0.009 0.000 0.851 316 R CB 1.987 32.283 30.300 -0.007 0.000 1.161 316 R HN 0.444 nan 8.270 nan 0.000 0.446 317 M N 3.574 123.179 119.600 0.009 0.000 2.238 317 M HA 0.427 4.907 4.480 0.001 0.000 0.350 317 M C -0.552 175.758 176.300 0.017 0.000 1.138 317 M CA -0.427 54.880 55.300 0.011 0.000 1.040 317 M CB 1.670 34.284 32.600 0.023 0.000 1.639 317 M HN 0.802 nan 8.290 nan 0.000 0.451 318 A N 2.782 125.610 122.820 0.013 0.000 2.388 318 A HA 0.467 4.788 4.320 0.001 0.000 0.257 318 A C 0.742 178.341 177.584 0.025 0.000 1.095 318 A CA -0.004 52.045 52.037 0.022 0.000 0.791 318 A CB 0.091 19.100 19.000 0.014 0.000 1.029 318 A HN 0.975 nan 8.150 nan 0.000 0.489 319 T N -0.086 114.493 114.554 0.042 0.000 3.028 319 T HA 0.360 4.711 4.350 0.001 0.000 0.250 319 T C 1.153 175.865 174.700 0.021 0.000 0.979 319 T CA 0.724 62.841 62.100 0.028 0.000 1.004 319 T CB -0.495 68.392 68.868 0.033 0.000 1.120 319 T HN 0.963 nan 8.240 nan 0.000 0.482 320 G N 2.206 111.054 108.800 0.079 0.000 2.582 320 G HA2 0.658 4.619 3.960 0.001 0.000 0.232 320 G HA3 0.658 4.619 3.960 0.001 0.000 0.232 320 G C -0.465 174.475 174.900 0.066 0.000 1.458 320 G CA -0.746 44.408 45.100 0.091 0.000 1.062 320 G HN 0.679 nan 8.290 nan 0.000 0.566 321 L N -2.958 118.322 121.223 0.095 0.000 2.283 321 L HA 0.665 5.006 4.340 0.001 0.000 0.259 321 L C 0.444 177.342 176.870 0.046 0.000 1.027 321 L CA -1.356 53.505 54.840 0.034 0.000 0.828 321 L CB 1.701 43.748 42.059 -0.021 0.000 1.380 321 L HN 0.424 nan 8.230 nan 0.000 0.425 322 R N 1.813 122.308 120.500 -0.008 0.000 2.549 322 R HA -0.100 4.240 4.340 0.001 0.000 0.336 322 R C -0.332 176.002 176.300 0.058 0.000 0.891 322 R CA 0.134 56.237 56.100 0.005 0.000 1.102 322 R CB -0.166 30.113 30.300 -0.035 0.000 0.899 322 R HN 0.703 nan 8.270 nan 0.000 0.407 323 N N 5.222 123.970 118.700 0.079 0.000 2.405 323 N HA 0.071 4.811 4.740 0.001 0.000 0.260 323 N C -0.803 174.763 175.510 0.094 0.000 1.152 323 N CA -0.097 53.017 53.050 0.108 0.000 0.948 323 N CB 0.447 38.982 38.487 0.079 0.000 1.111 323 N HN 0.530 nan 8.380 nan 0.000 0.485 324 I N 5.458 126.110 120.570 0.137 0.000 2.778 324 I HA 0.252 4.423 4.170 0.001 0.000 0.285 324 I C -1.602 174.551 176.117 0.059 0.000 1.236 324 I CA -1.513 59.853 61.300 0.109 0.000 1.089 324 I CB 1.373 39.475 38.000 0.170 0.000 1.601 324 I HN 0.419 nan 8.210 nan 0.000 0.573 325 P HA -0.035 nan 4.420 nan 0.000 0.221 325 P C 1.146 178.434 177.300 -0.019 0.000 1.150 325 P CA 0.586 63.677 63.100 -0.016 0.000 0.800 325 P CB 0.307 31.996 31.700 -0.018 0.000 0.787 326 A N -0.528 122.289 122.820 -0.004 0.000 2.715 326 A HA -0.292 4.029 4.320 0.001 0.000 0.301 326 A C 0.707 178.282 177.584 -0.015 0.000 1.515 326 A CA 1.071 53.104 52.037 -0.006 0.000 0.816 326 A CB -2.100 16.896 19.000 -0.007 0.000 1.004 326 A HN 0.411 nan 8.150 nan 0.000 0.483 327 R N 0.000 120.491 120.500 -0.016 0.000 2.786 327 R HA 0.000 4.341 4.340 0.001 0.000 0.208 327 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 327 R CB 0.000 30.290 30.300 -0.018 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535